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Chemical ID: 6145343

CCOC(=O)c1c(csc1NC(=O)c2ccc(cc2)C(C)(C)C)c3ccccc3

Chemical ID:

6145343

Name [?]:

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

SMILES [?]:

CCOC(=O)c1c(csc1NC(=O)c2ccc(cc2)C(C)(C)C)c3ccccc3

InChi [?]:

InChI=1/C24H25NO3S/c1-5-28-23(27)20-19(16-9-7-6-8-10-16)15-29-22(20)25-21(26)17-11-13-18(14-12-17)24(2,3)4/h6-15H,5H2,1-4H3,(H,25,26)

InChi Info:

AuxInfo=1/1/N:1,21,22,23,2,27,26,28,25,29,15,19,16,18,8,24,14,17,7,6,12,10,4,20,11,13,5,3,9/E:(2,3,4)(7,8)(9,10)(11,12)(13,14)/rA:29nCCOCOCCCSCNCOCCCCCCCCCCCCCCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d6s9;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s17;s20;s20;s20;s7;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₅NO₃S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	13.1815
Area:	642.296
Solvation:	-2.87588
Coulombic:	-44.5689

Bond Count [?]

All:	31
Single:	21
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	407.526
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	6.8
LogP (Chemaxon):	6.55

Name Annotations

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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