ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4319333

CC1CCc2c(sc(c2C(=O)NCCc3ccccc3)NC(=O)c4ccccc4F)C1

Chemical ID:

4319333

Name [?]:

2-(2-fluorobenzoyl)amino-6-methyl-N-phenethyl-4,5,6,7-tetrahydrobenzothiophene-3-carboxamide

SMILES [?]:

CC1CCc2c(sc(c2C(=O)NCCc3ccccc3)NC(=O)c4ccccc4F)C1

InChi [?]:

InChI=1/C25H25FN2O2S/c1-16-11-12-19-21(15-16)31-25(28-23(29)18-9-5-6-10-20(18)26)22(19)24(30)27-14-13-17-7-3-2-4-8-17/h2-10,16H,11-15H2,1H3,(H,27,30)(H,28,29)

InChi Info:

AuxInfo=1/1/N:1,18,17,19,26,27,16,20,25,28,3,4,14,13,31,2,15,24,5,29,6,9,22,10,8,30,12,21,23,11,7/E:(3,4)(7,8)/rA:31cCCCCCCSCCCONCCCCCCCCNCOCCCCCCFC/rB:s1;s2;s3;s4;d5;s6;s7;s5d8;s9;d10;s10;s12;s13;s14;s15;d16;s17;d18;d15s19;s8;s21;d22;s22;s24;d25;s26;d27;d24s28;s29;s2s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₅FN₂O₂S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	12.2324
Area:	670.624
Solvation:	-4.5332
Coulombic:	-48.5333

Bond Count [?]

All:	34
Single:	24
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	436.543
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	5.08
LogP (Chemaxon):	5.57

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