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Chemical ID: 4900097

CCOC(=O)c1c2c(sc1NC(=O)C(=Cc3cccc4c3cccc4)C#N)CC(CC2)C

Chemical ID:

4900097

Name [?]:

ethyl 2-[2-cyano-3-(1-naphthyl)prop-2-enoyl]amino-6-methyl-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate

SMILES [?]:

CCOC(=O)c1c2c(sc1NC(=O)C(=Cc3cccc4c3cccc4)C#N)CC(CC2)C

InChi [?]:

InChI=1/C26H24N2O3S/c1-3-31-26(30)23-21-12-11-16(2)13-22(21)32-25(23)28-24(29)19(15-27)14-18-9-6-8-17-7-4-5-10-20(17)18/h4-10,14,16H,3,11-13H2,1-2H3,(H,28,29)

InChi Info:

AuxInfo=1/1/N:1,32,2,24,23,18,25,19,17,22,30,31,28,15,26,29,20,16,14,21,7,8,6,12,10,4,27,11,13,5,3,9/rA:32cCCOCOCCCSCNCOCCCCCCCCCCCCCNCCCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d6s9;s10;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s21;d22;s23;s20d24;s14;t26;s8;s28;s29;s7s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₄N₂O₃S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	13.5449
Area:	678.217
Solvation:	-3.41054
Coulombic:	-46.2782

Bond Count [?]

All:	35
Single:	24
Double:	10
Rotors:	7
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	444.546
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	5.98
LogP (Chemaxon):	5.83

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