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Chemical ID: 4304859

CCOC(=O)c1c(csc1NC(=O)c2ccc(cc2)C)c3ccc(cc3)c4ccccc4

Chemical ID:

4304859

Name [?]:

ethyl 2-(4-methylbenzoyl)amino-4-(4-phenylphenyl)-thiophene-3-carboxylate

SMILES [?]:

CCOC(=O)c1c(csc1NC(=O)c2ccc(cc2)C)c3ccc(cc3)c4ccccc4

InChi [?]:

InChI=1/C27H23NO3S/c1-3-31-27(30)24-23(21-15-13-20(14-16-21)19-7-5-4-6-8-19)17-32-26(24)28-25(29)22-11-9-18(2)10-12-22/h4-17H,3H2,1-2H3,(H,28,29)

InChi Info:

AuxInfo=1/1/N:1,20,2,30,29,31,28,32,16,18,15,19,23,25,22,26,8,17,27,24,21,14,7,6,12,10,4,11,13,5,3,9/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:32nCCOCOCCCSCNCOCCCCCCCCCCCCCCCCCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d6s9;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s17;s7;s21;d22;s23;d24;d21s25;s24;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₃NO₃S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	13.901
Area:	687.049
Solvation:	-3.27519
Coulombic:	-45.0868

Bond Count [?]

All:	35
Single:	22
Double:	13
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	441.542
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	7.36
LogP (Chemaxon):	7.07

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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