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Chemical ID: 6910204

Cc1ccc(cc1C)c2csc(c2C(=O)OC)NC(=O)c3ccc(cc3)c4ccccc4

Chemical ID:

6910204

Name [?]:

methyl 4-(3,4-dimethylphenyl)-2-(4-phenylbenzoyl)amino-thiophene-3-carboxylate

SMILES [?]:

Cc1ccc(cc1C)c2csc(c2C(=O)OC)NC(=O)c3ccc(cc3)c4ccccc4

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,8,17,30,29,31,28,32,3,4,23,25,22,26,6,10,2,7,27,24,21,5,9,13,19,12,14,18,20,15,16,11/E:(5,6)(7,8)(11,12)(13,14)/rA:32nCCCCCCCCCCSCCCOOCNCOCCCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;d9;s10;s11;s9d12;s13;d14;s14;s16;s12;s18;d19;s19;s21;d22;s23;d24;d21s25;s24;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₃NO₃S
All Atoms:	55
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	13.5738
Area:	678.846
Solvation:	-3.39734
Coulombic:	-44.484

Bond Count [?]

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

Chemical Properties

Molecular Weight:	441.542
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	7.38
LogP (Chemaxon):	7.2

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