ethyl 2-benzamido-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C18H17N3O3S — CID 4159561

IUPACethyl 2-benzamido-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCOC(=O)N1CCc2c(sc(NC(=O)c3ccccc3)c2C#N)C1
InChIInChI=1S/C18H17N3O3S/c1-2-24-18(23)21-9-8-13-14(10-19)17(25-15(13)11-21)20-16(22)12-6-4-3-5-7-12/h3-7H,2,8-9,11H2,1H3,(H,20,22)
InChIKeyJLHHGBZSIGGCKS-UHFFFAOYSA-N
MW355.42 g/mol
LogP3.39
Rot. Bonds3

About ethyl 2-benzamido-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

ethyl 2-benzamido-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 4159561) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is ethyl 2-benzamido-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-benzamido-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID4159561
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Nameethyl 2-benzamido-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCOC(=O)N1CCc2c(sc(NC(=O)c3ccccc3)c2C#N)C1
InChIInChI=1S/C18H17N3O3S/c1-2-24-18(23)21-9-8-13-14(10-19)17(25-15(13)11-21)20-16(22)12-6-4-3-5-7-12/h3-7H,2,8-9,11H2,1H3,(H,20,22)
InChIKeyJLHHGBZSIGGCKS-UHFFFAOYSA-N
XLogP3.39
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-benzamido-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate with MolForge

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Related Compounds

N-(6-acetyl-3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-2-(4-fluorophenyl)acetamide
CID 7597271
N-{3-[(diethylamino)methyl]-4,5-dimethylthiophen-2-yl}benzamide
CID 833802
N-[(3-cyano-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)carbamothioyl]benzamide
CID 1130140
N-((3-cyano-5,5,6-trimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)carbamothioyl)benzamide
CID 1208225
N-{4,5-dimethyl-3-[(2-methyl-1-piperidinyl)methyl]-2-thienyl}-2-fluorobenzamide
CID 4395058
2-(benzylamino)-6-(4-fluorobenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
CID 118735966
N-(3-Cyano-4,5,6,7-tetrahydrobenzo(b)thien-2-yl)benzamide
CID 290221
Ethyl 2-amino-3-benzoyl-4,7-dihydrothieno(2,3-c)pyridine-6(5H)-carboxylate
CID 6452730
2-Benzoylamino-4,5-dimethyl-thiophene-3-carboxylic acid diethylamide
CID 724942
N-[3-cyano-4-methyl-5-(pyrrolidine-1-carbonyl)thiophen-2-yl]benzamide
CID 829077
N-[4,5-dimethyl-3-(1-piperidinylmethyl)-2-thienyl]-2-fluorobenzamide
CID 852250
N-(3-cyano-5-methyl-4-phenylthiophen-2-yl)benzamide
CID 1247091

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzamido-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of ethyl 2-benzamido-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 4159561) is ethyl 2-benzamido-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 2-benzamido-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for ethyl 2-benzamido-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCOC(=O)N1CCc2c(sc(NC(=O)c3ccccc3)c2C#N)C1.
What is the InChIKey of ethyl 2-benzamido-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is JLHHGBZSIGGCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-2-24-18(23)21-9-8-13-14(10-19)17(25-15(13)11-21)20-16(22)12-6-4-3-5-7-12/h3-7H,2,8-9,11H2,1H3,(H,20,22).
What are the key properties of ethyl 2-benzamido-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
ethyl 2-benzamido-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 355.42 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzamido-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 4159561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).