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Chemical ID: 6538618

CCOC(=O)c1c2c(sc1NC(=O)C(=Cc3ccc(cc3)OC)C#N)CCCC2

Chemical ID:

6538618

Name [?]:

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

SMILES [?]:

CCOC(=O)c1c2c(sc1NC(=O)C(=Cc3ccc(cc3)OC)C#N)CCCC2

InChi [?]:

InChI=1/C22H22N2O4S/c1-3-28-22(26)19-17-6-4-5-7-18(17)29-21(19)24-20(25)15(13-23)12-14-8-10-16(27-2)11-9-14/h8-12H,3-7H2,1-2H3,(H,24,25)

InChi Info:

AuxInfo=1/1/N:1,23,2,28,27,29,26,17,21,18,20,15,24,16,14,19,7,8,6,12,10,4,25,11,13,5,22,3,9/E:(8,9)(10,11)/rA:29nCCOCOCCCSCNCOCCCCCCCCOCCNCCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d6s9;s10;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s19;s22;s14;t24;s8;s26;s27;s7s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₂N₂O₄S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	11.3503
Area:	636.958
Solvation:	-4.57362
Coulombic:	-51.4389

Bond Count [?]

All:	31
Single:	22
Double:	8
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	410.487
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.12
LogP (Chemaxon):	4.25

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