ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4820997

CCOc1ccc(cc1)c2csc(c2C(=O)OCC)NC(=O)c3ccc(cc3)C(C)(C)C

Chemical ID:

4820997

Name [?]:

ethyl 4-(4-ethoxyphenyl)-2-(4-tert-butylbenzoyl)amino-thiophene-3-carboxylate

SMILES [?]:

CCOc1ccc(cc1)c2csc(c2C(=O)OCC)NC(=O)c3ccc(cc3)C(C)(C)C

InChi [?]:

InChI=1/C26H29NO4S/c1-6-30-20-14-10-17(11-15-20)21-16-32-24(22(21)25(29)31-7-2)27-23(28)18-8-12-19(13-9-18)26(3,4)5/h8-16H,6-7H2,1-5H3,(H,27,28)

InChi Info:

AuxInfo=1/1/N:1,19,30,31,32,2,18,24,28,6,8,25,27,5,9,11,7,23,26,4,10,14,21,13,15,29,20,22,16,3,17,12/E:(3,4,5)(8,9)(10,11)(12,13)(14,15)/rA:32nCCOCCCCCCCCSCCCOOCCNCOCCCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s11;s12;s10d13;s14;d15;s15;s17;s18;s13;s20;d21;s21;s23;d24;s25;d26;d23s27;s26;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₉NO₄S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	13.5456
Area:	708.105
Solvation:	-4.15703
Coulombic:	-50.9797

Bond Count [?]

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

Chemical Properties

Molecular Weight:	451.579
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	7.14
LogP (Chemaxon):	6.64

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