Chemical ID: 5326005

c1cc(sc1)CCOC(=O)C(=Cc2ccc(c(c2)O)O)C#N
Chemical ID:
5326005
Name [?]:
2-(2-thienyl)ethyl 2-cyano-3-(3,4-dihydroxyphenyl)-prop-2-enoate
SMILES [?]:
c1cc(sc1)CCOC(=O)C(=Cc2ccc(c(c2)O)O)C#N
InChi [?]:
InChI=1/C16H13NO4S/c17-10-12(8-11-3-4-14(18)15(19)9-11)16(20)21-6-5-13-2-1-7-22-13/h1-4,7-9,18-19H,5-6H2
InChi Info:
AuxInfo=1/0/N:1,2,14,15,6,7,5,12,18,21,13,11,3,16,17,9,22,20,19,10,8,4/rA:22nCCCSCCCOCOCCCCCCCCOOCN/rB:s1;d2;s3;d1s4;s3;s6;s7;s8;d9;s9;w11;s12;s13;d14;s15;d16;d13s17;s17;s16;s11;t21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H13NO4S
All Atoms:22
Heavy Atoms:22
Chiral Atoms:0
ZAP Information [?]
Total:8.72345
Area:535.073
Solvation:-4.65337
Coulombic:-55.7229
Bond Count [?]
All:23
Single:15
Double:7
Rotors:6
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:315.345
H-Bond Donors:2
H-Bond Acceptors:5
XLogP:3.0
LogP (Chemaxon):2.71

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Descriptor Annotations

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