1-(3-chlorophenyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-oxopyridazine-3-carboxamide

C20H15ClN4O2S — CID 7709176

IUPAC1-(3-chlorophenyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-oxopyridazine-3-carboxamide
SMILESN#Cc1c(NC(=O)c2nn(-c3cccc(Cl)c3)ccc2=O)sc2c1CCCC2
InChIInChI=1S/C20H15ClN4O2S/c21-12-4-3-5-13(10-12)25-9-8-16(26)18(24-25)19(27)23-20-15(11-22)14-6-1-2-7-17(14)28-20/h3-5,8-10H,1-2,6-7H2,(H,23,27)
InChIKeyDDFTYXNLOPFCSA-UHFFFAOYSA-N
MW410.89 g/mol
LogP3.95
Rot. Bonds3

About 1-(3-chlorophenyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-oxopyridazine-3-carboxamide

1-(3-chlorophenyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-oxopyridazine-3-carboxamide (PubChem CID 7709176) has the molecular formula C20H15ClN4O2S and a molecular weight of 410.89 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-oxopyridazine-3-carboxamide.

Molecular Properties

Compound Name1-(3-chlorophenyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-oxopyridazine-3-carboxamide
PubChem CID7709176
Molecular FormulaC20H15ClN4O2S
Molecular Weight410.89 g/mol
Exact Mass410.06
IUPAC Name1-(3-chlorophenyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-oxopyridazine-3-carboxamide
SMILESN#Cc1c(NC(=O)c2nn(-c3cccc(Cl)c3)ccc2=O)sc2c1CCCC2
InChIInChI=1S/C20H15ClN4O2S/c21-12-4-3-5-13(10-12)25-9-8-16(26)18(24-25)19(27)23-20-15(11-22)14-6-1-2-7-17(14)28-20/h3-5,8-10H,1-2,6-7H2,(H,23,27)
InChIKeyDDFTYXNLOPFCSA-UHFFFAOYSA-N
XLogP3.95
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.89
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-N,3-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,3-dicarboxamide
CID 4642174
1-N,4-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,4-dicarboxamide
CID 2452546
4-chloro-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)pyridine-2-carboxamide
CID 60656530
(E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[3-(tetrazol-1-yl)phenyl]prop-2-enamide
CID 16652473
3,4-dichloro-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)benzamide
CID 674018
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-methyl-6-oxopyridazine-3-carboxamide
CID 71944738
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-fluorobenzamide
CID 903396
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-methylbenzamide
CID 903587
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)naphthalene-1-carboxamide;hydrate
CID 16760525
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)naphthalene-2-carboxamide
CID 962559
2,5-dichloro-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)thiophene-3-carboxamide
CID 4154952
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-chlorobenzoate
CID 7574893

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-oxopyridazine-3-carboxamide?
The IUPAC name of 1-(3-chlorophenyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-oxopyridazine-3-carboxamide (CID 7709176) is 1-(3-chlorophenyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-oxopyridazine-3-carboxamide.
What is the SMILES notation for 1-(3-chlorophenyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-oxopyridazine-3-carboxamide?
The canonical SMILES for 1-(3-chlorophenyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-oxopyridazine-3-carboxamide is N#Cc1c(NC(=O)c2nn(-c3cccc(Cl)c3)ccc2=O)sc2c1CCCC2.
What is the InChIKey of 1-(3-chlorophenyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-oxopyridazine-3-carboxamide?
The InChIKey is DDFTYXNLOPFCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4O2S/c21-12-4-3-5-13(10-12)25-9-8-16(26)18(24-25)19(27)23-20-15(11-22)14-6-1-2-7-17(14)28-20/h3-5,8-10H,1-2,6-7H2,(H,23,27).
What are the key properties of 1-(3-chlorophenyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-oxopyridazine-3-carboxamide?
1-(3-chlorophenyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-oxopyridazine-3-carboxamide has a molecular weight of 410.89 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-oxopyridazine-3-carboxamide is sourced from PubChem (CID 7709176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).