ethyl 2-[(4-chlorobenzoyl)amino]-3-cyano-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate

C18H18ClN3O3S — CID 70987529

IUPACethyl 2-[(4-chlorobenzoyl)amino]-3-cyano-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCOC(=O)N1CCC2=C(C1)SC(NC(=O)c1ccc(Cl)cc1)C2C#N
InChIInChI=1S/C18H18ClN3O3S/c1-2-25-18(24)22-8-7-13-14(9-20)17(26-15(13)10-22)21-16(23)11-3-5-12(19)6-4-11/h3-6,14,17H,2,7-8,10H2,1H3,(H,21,23)
InChIKeyCLPRHKMCVSDZAY-UHFFFAOYSA-N
MW391.88 g/mol
LogP3.40
Rot. Bonds3

About ethyl 2-[(4-chlorobenzoyl)amino]-3-cyano-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate

ethyl 2-[(4-chlorobenzoyl)amino]-3-cyano-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 70987529) has the molecular formula C18H18ClN3O3S and a molecular weight of 391.88 g/mol. Its IUPAC name is ethyl 2-[(4-chlorobenzoyl)amino]-3-cyano-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-chlorobenzoyl)amino]-3-cyano-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID70987529
Molecular FormulaC18H18ClN3O3S
Molecular Weight391.88 g/mol
Exact Mass391.08
IUPAC Nameethyl 2-[(4-chlorobenzoyl)amino]-3-cyano-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCOC(=O)N1CCC2=C(C1)SC(NC(=O)c1ccc(Cl)cc1)C2C#N
InChIInChI=1S/C18H18ClN3O3S/c1-2-25-18(24)22-8-7-13-14(9-20)17(26-15(13)10-22)21-16(23)11-3-5-12(19)6-4-11/h3-6,14,17H,2,7-8,10H2,1H3,(H,21,23)
InChIKeyCLPRHKMCVSDZAY-UHFFFAOYSA-N
XLogP3.40
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.88
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[(4-chlorobenzoyl)amino]-3-cyano-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

benzyl 2-benzamido-3-cyano-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate
CID 70890936
N-[3-cyano-6-(3-methoxypropanoyl)-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl]benzamide
CID 70987505
pyridin-4-ylmethyl 3-cyano-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate
CID 89032885
diethyl 2-[(4-chlorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 5115016
N-[3-cyano-6-(3-hydroxypropanoyl)-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl]-3-(3-ethoxyphenyl)butanamide
CID 70867799
ethyl 4-[[4-[(1-ethoxycarbonylpiperidin-4-yl)carbamoyl]benzoyl]amino]piperidine-1-carboxylate
CID 24644255
ethyl 4-[(4-cyanobenzoyl)amino]piperidine-1-carboxylate
CID 17473701
ethyl 2-[3-(4-chlorophenyl)propanoylamino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 11711416
ethyl 2-[(4-acetylbenzoyl)amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 3260996
ethyl 2-[[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 16924098
ethyl 3-cyano-2-[(4-methoxycarbonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 3675396
ethyl 4-[4-[(4-chlorobenzoyl)amino]phenyl]piperazine-1-carboxylate
CID 112984401

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-chlorobenzoyl)amino]-3-cyano-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of ethyl 2-[(4-chlorobenzoyl)amino]-3-cyano-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate (CID 70987529) is ethyl 2-[(4-chlorobenzoyl)amino]-3-cyano-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 2-[(4-chlorobenzoyl)amino]-3-cyano-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for ethyl 2-[(4-chlorobenzoyl)amino]-3-cyano-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate is CCOC(=O)N1CCC2=C(C1)SC(NC(=O)c1ccc(Cl)cc1)C2C#N.
What is the InChIKey of ethyl 2-[(4-chlorobenzoyl)amino]-3-cyano-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is CLPRHKMCVSDZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O3S/c1-2-25-18(24)22-8-7-13-14(9-20)17(26-15(13)10-22)21-16(23)11-3-5-12(19)6-4-11/h3-6,14,17H,2,7-8,10H2,1H3,(H,21,23).
What are the key properties of ethyl 2-[(4-chlorobenzoyl)amino]-3-cyano-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate?
ethyl 2-[(4-chlorobenzoyl)amino]-3-cyano-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 391.88 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-chlorobenzoyl)amino]-3-cyano-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 70987529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).