1-chloro-N-(1-oxothian-4-yl)isoquinoline-4-carboxamide

C15H15ClN2O2S — CID 106766369

IUPAC1-chloro-N-(1-oxothian-4-yl)isoquinoline-4-carboxamide
SMILESO=C(NC1CCS(=O)CC1)c1cnc(Cl)c2ccccc12
InChIInChI=1S/C15H15ClN2O2S/c16-14-12-4-2-1-3-11(12)13(9-17-14)15(19)18-10-5-7-21(20)8-6-10/h1-4,9-10H,5-8H2,(H,18,19)
InChIKeyNSSICMTZLUOUKD-UHFFFAOYSA-N
MW322.82 g/mol
LogP2.53
Rot. Bonds2

About 1-chloro-N-(1-oxothian-4-yl)isoquinoline-4-carboxamide

1-chloro-N-(1-oxothian-4-yl)isoquinoline-4-carboxamide (PubChem CID 106766369) has the molecular formula C15H15ClN2O2S and a molecular weight of 322.82 g/mol. Its IUPAC name is 1-chloro-N-(1-oxothian-4-yl)isoquinoline-4-carboxamide.

Molecular Properties

Compound Name1-chloro-N-(1-oxothian-4-yl)isoquinoline-4-carboxamide
PubChem CID106766369
Molecular FormulaC15H15ClN2O2S
Molecular Weight322.82 g/mol
Exact Mass322.05
IUPAC Name1-chloro-N-(1-oxothian-4-yl)isoquinoline-4-carboxamide
SMILESO=C(NC1CCS(=O)CC1)c1cnc(Cl)c2ccccc12
InChIInChI=1S/C15H15ClN2O2S/c16-14-12-4-2-1-3-11(12)13(9-17-14)15(19)18-10-5-7-21(20)8-6-10/h1-4,9-10H,5-8H2,(H,18,19)
InChIKeyNSSICMTZLUOUKD-UHFFFAOYSA-N
XLogP2.53
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.82
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-chloro-N-(5-oxopyrrolidin-3-yl)isoquinoline-4-carboxamide
CID 106834451
1-amino-N-cyclopentylisoquinoline-4-carboxamide
CID 106770096
5-chloro-2-fluoro-N-(1-oxothian-4-yl)benzamide
CID 113347776
N-(2-acetamidoethyl)-1-chloroisoquinoline-4-carboxamide
CID 106765961
1-chloro-N-(2-methyl-3-pyridinyl)isoquinoline-4-carboxamide
CID 106766261
1-chloro-N-(oxolan-2-ylmethyl)isoquinoline-4-carboxamide
CID 106765879
1-chloro-N-(2-cyanoethyl)isoquinoline-4-carboxamide
CID 106766059
1-chloro-N-(3,3-dimethylbutyl)isoquinoline-4-carboxamide
CID 106766411
5-(methylamino)-N-(1-oxothian-4-yl)pyridine-2-carboxamide
CID 113480531
1-chloro-N-(thian-2-ylmethyl)isoquinoline-4-carboxamide
CID 106766287
N-(1-methylpiperidin-4-yl)-1-phenylisoquinoline-4-carboxamide
CID 54045835
2-chloro-N-cyclopentylbenzamide
CID 669043

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-(1-oxothian-4-yl)isoquinoline-4-carboxamide?
The IUPAC name of 1-chloro-N-(1-oxothian-4-yl)isoquinoline-4-carboxamide (CID 106766369) is 1-chloro-N-(1-oxothian-4-yl)isoquinoline-4-carboxamide.
What is the SMILES notation for 1-chloro-N-(1-oxothian-4-yl)isoquinoline-4-carboxamide?
The canonical SMILES for 1-chloro-N-(1-oxothian-4-yl)isoquinoline-4-carboxamide is O=C(NC1CCS(=O)CC1)c1cnc(Cl)c2ccccc12.
What is the InChIKey of 1-chloro-N-(1-oxothian-4-yl)isoquinoline-4-carboxamide?
The InChIKey is NSSICMTZLUOUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O2S/c16-14-12-4-2-1-3-11(12)13(9-17-14)15(19)18-10-5-7-21(20)8-6-10/h1-4,9-10H,5-8H2,(H,18,19).
What are the key properties of 1-chloro-N-(1-oxothian-4-yl)isoquinoline-4-carboxamide?
1-chloro-N-(1-oxothian-4-yl)isoquinoline-4-carboxamide has a molecular weight of 322.82 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-(1-oxothian-4-yl)isoquinoline-4-carboxamide is sourced from PubChem (CID 106766369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).