ethyl 4-[(4-cyanophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxylate

C17H14N2O2S — CID 646989

IUPACethyl 4-[(4-cyanophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2sccc2n1Cc1ccc(C#N)cc1
InChIInChI=1S/C17H14N2O2S/c1-2-21-17(20)15-9-16-14(7-8-22-16)19(15)11-13-5-3-12(10-18)4-6-13/h3-9H,2,11H2,1H3
InChIKeyAKMFHMPQGGRATD-UHFFFAOYSA-N
MW310.38 g/mol
LogP3.80
Rot. Bonds4

About ethyl 4-[(4-cyanophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxylate

ethyl 4-[(4-cyanophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxylate (PubChem CID 646989) has the molecular formula C17H14N2O2S and a molecular weight of 310.38 g/mol. Its IUPAC name is ethyl 4-[(4-cyanophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-cyanophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxylate
PubChem CID646989
Molecular FormulaC17H14N2O2S
Molecular Weight310.38 g/mol
Exact Mass310.08
IUPAC Nameethyl 4-[(4-cyanophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2sccc2n1Cc1ccc(C#N)cc1
InChIInChI=1S/C17H14N2O2S/c1-2-21-17(20)15-9-16-14(7-8-22-16)19(15)11-13-5-3-12(10-18)4-6-13/h3-9H,2,11H2,1H3
InChIKeyAKMFHMPQGGRATD-UHFFFAOYSA-N
XLogP3.80
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 6-formyl-2,4-dimethyl-4H-thieno[3,2-b]pyrrole-5-carboxylate
CID 1448062
methyl 4-{[ethyl(3-methylphenyl)carbamoyl]methyl}-4H-thieno[3,2-b]pyrrole-5-carboxylate
CID 16011099
4-Benzyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid ethyl ester
CID 649131
4-[2-[(4-Fluorophenyl)methylamino]-2-oxoethyl]-2-methyl-5-thieno[3,2-b]pyrrolecarboxylic acid ethyl ester
CID 645743
4-Isopropoxycarbonylmethyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid ethyl ester
CID 646834
4-(2-Oxo-2-pyrrolidin-1-yl-ethyl)-4H-thieno[3,2-b]pyrrole-5-carboxylic acid ethyl ester
CID 648676
2-Methyl-4-[2-oxo-2-(2-phenylethylamino)ethyl]-5-thieno[3,2-b]pyrrolecarboxylic acid ethyl ester
CID 650749
4-Ethoxycarbonylmethyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid ethyl ester
CID 650948
3-[(4-Methyl-4H-thieno[3,2-b]pyrrole-5-carbonyl)-amino]-benzoic acid ethyl ester
CID 651357
4-[2-(2,3-Dihydro-indol-1-yl)-2-oxo-ethyl]-2-methyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid ethyl ester
CID 651808
2-Methyl-4-(2-morpholin-4-yl-2-oxo-ethyl)-4H-thieno[3,2-b]pyrrole-5-carboxylic acid ethyl ester
CID 652825
3-[(4-Methyl-4H-thieno[3,2-b]pyrrole-5-carbonyl)-amino]-benzoic acid methyl ester
CID 655074

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-cyanophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of ethyl 4-[(4-cyanophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxylate (CID 646989) is ethyl 4-[(4-cyanophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for ethyl 4-[(4-cyanophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for ethyl 4-[(4-cyanophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxylate is CCOC(=O)c1cc2sccc2n1Cc1ccc(C#N)cc1.
What is the InChIKey of ethyl 4-[(4-cyanophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxylate?
The InChIKey is AKMFHMPQGGRATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2S/c1-2-21-17(20)15-9-16-14(7-8-22-16)19(15)11-13-5-3-12(10-18)4-6-13/h3-9H,2,11H2,1H3.
What are the key properties of ethyl 4-[(4-cyanophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxylate?
ethyl 4-[(4-cyanophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxylate has a molecular weight of 310.38 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-cyanophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 646989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).