ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6876927

CCOC(=O)c1c(csc1NC(=O)CSCC(=O)Nc2ccc(cc2)F)c3ccc(cc3)Cl

Chemical ID:

6876927

Name [?]:

ethyl 4-(4-chlorophenyl)-2-[2-[(4-fluorophenyl)carbamoylmethylsulfanyl]acetyl]amino-thiophene-3-carboxylate

SMILES [?]:

CCOC(=O)c1c(csc1NC(=O)CSCC(=O)Nc2ccc(cc2)F)c3ccc(cc3)Cl

InChi [?]:

InChI=1/C23H20ClFN2O4S2/c1-2-31-23(30)21-18(14-3-5-15(24)6-4-14)11-33-22(21)27-20(29)13-32-12-19(28)26-17-9-7-16(25)8-10-17/h3-11H,2,12-13H2,1H3,(H,26,28)(H,27,29)

InChi Info:

AuxInfo=1/1/N:1,2,28,32,29,31,22,24,21,25,8,16,14,27,30,23,20,7,17,12,6,10,4,33,26,19,11,18,13,5,3,15,9/E:(3,4)(5,6)(7,8)(9,10)/rA:33nCCOCOCCCSCNCOCSCCONCCCCCCFCCCCCCCl/rB:s1;s2;s3;d4;s4;s6;d7;s8;d6s9;s10;s11;d12;s12;s14;s15;s16;d17;s17;s19;s20;d21;s22;d23;d20s24;s23;s7;s27;d28;s29;d30;d27s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₀ClFN₂O₄S₂
All Atoms:	53
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	11.621
Area:	742.996
Solvation:	-6.95388
Coulombic:	-63.3234

Bond Count [?]

All:	35
Single:	24
Double:	11
Rotors:	12
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	506.999
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	5.03
LogP (Chemaxon):	5.1

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value