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Chemical ID: 4935700

Chemical ID:

4935700

Name [?]:

dimethyl 2-cyano-5-(3-thienyl)-1H-pyrrole-3,4-dicarboxylate

SMILES [?]:

COC(=O)c1c([nH]c(c1C(=O)OC)c2ccsc2)C#N

InChi [?]:

InChI=1/C13H10N2O4S/c1-18-12(16)9-8(5-14)15-11(7-3-4-20-6-7)10(9)13(17)19-2/h3-4,6,15H,1-2H3

InChi Info:

AuxInfo=1/0/N:1,13,15,16,19,18,14,6,5,9,8,3,10,20,7,4,11,2,12,17/rA:20nCOCOCCNCCCOOCCCCSCCN/rB:s1;s2;d3;s3;d5;s6;s7;s5d8;s9;d10;s10;s12;s8;s14;d15;s16;d14s17;s6;t19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₀N₂O₄S
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	8.88747
Area:	487.481
Solvation:	-3.29957
Coulombic:	-52.4585

Bond Count [?]

All:	21
Single:	14
Double:	6
Rotors:	5
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	290.296
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	1.57
LogP (Chemaxon):	0.85

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value