Chemical ID: 4535480

CCOC(=O)c1c2c(sc1NC(=O)C(=Cc3ccc(cc3)Cl)C#N)CCCC2
Chemical ID:
4535480
Name [?]:
ethyl 2-[3-(4-chlorophenyl)-2-cyano-prop-2-enoyl]amino-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate
SMILES [?]:
CCOC(=O)c1c2c(sc1NC(=O)C(=Cc3ccc(cc3)Cl)C#N)CCCC2
InChi [?]:
InChI=1/C21H19ClN2O3S/c1-2-27-21(26)18-16-5-3-4-6-17(16)28-20(18)24-19(25)14(12-23)11-13-7-9-15(22)10-8-13/h7-11H,2-6H2,1H3,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,2,27,26,28,25,17,21,18,20,15,23,16,14,19,7,8,6,12,10,4,22,24,11,13,5,3,9/E:(7,8)(9,10)/rA:28nCCOCOCCCSCNCOCCCCCCCCClCNCCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d6s9;s10;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s19;s14;t23;s8;s25;s26;s7s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H19ClN2O3S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:12.757
Area:634.711
Solvation:-3.11077
Coulombic:-45.4563
Bond Count [?]
All:30
Single:21
Double:8
Rotors:7
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:414.906
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:4.83
LogP (Chemaxon):5.02

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Descriptor Annotations

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