1-chloro-N-(thian-2-ylmethyl)isoquinoline-4-carboxamide

C16H17ClN2OS — CID 106766287

IUPAC1-chloro-N-(thian-2-ylmethyl)isoquinoline-4-carboxamide
SMILESO=C(NCC1CCCCS1)c1cnc(Cl)c2ccccc12
InChIInChI=1S/C16H17ClN2OS/c17-15-13-7-2-1-6-12(13)14(10-18-15)16(20)19-9-11-5-3-4-8-21-11/h1-2,6-7,10-11H,3-5,8-9H2,(H,19,20)
InChIKeyLZEBQJDNFIIJTN-UHFFFAOYSA-N
MW320.84 g/mol
LogP3.90
Rot. Bonds3

About 1-chloro-N-(thian-2-ylmethyl)isoquinoline-4-carboxamide

1-chloro-N-(thian-2-ylmethyl)isoquinoline-4-carboxamide (PubChem CID 106766287) has the molecular formula C16H17ClN2OS and a molecular weight of 320.84 g/mol. Its IUPAC name is 1-chloro-N-(thian-2-ylmethyl)isoquinoline-4-carboxamide.

Molecular Properties

Compound Name1-chloro-N-(thian-2-ylmethyl)isoquinoline-4-carboxamide
PubChem CID106766287
Molecular FormulaC16H17ClN2OS
Molecular Weight320.84 g/mol
Exact Mass320.08
IUPAC Name1-chloro-N-(thian-2-ylmethyl)isoquinoline-4-carboxamide
SMILESO=C(NCC1CCCCS1)c1cnc(Cl)c2ccccc12
InChIInChI=1S/C16H17ClN2OS/c17-15-13-7-2-1-6-12(13)14(10-18-15)16(20)19-9-11-5-3-4-8-21-11/h1-2,6-7,10-11H,3-5,8-9H2,(H,19,20)
InChIKeyLZEBQJDNFIIJTN-UHFFFAOYSA-N
XLogP3.90
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.84
LogP ≤ 53.90
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-(oxolan-2-ylmethyl)isoquinoline-4-carboxamide
CID 106765879
2-iodo-N-(thian-2-ylmethyl)benzamide
CID 80600117
5-chloro-2-fluoro-N-(thian-2-ylmethyl)benzamide
CID 80599963
4-chloro-N-(thiolan-2-ylmethyl)pyridine-3-carboxamide
CID 81233110
2-(propan-2-ylamino)-N-(thian-2-ylmethyl)benzamide
CID 80612321
2-hydrazinyl-N-(thiolan-2-ylmethyl)benzamide
CID 80586168
2,6-dichloro-N-(thian-2-ylmethyl)pyridine-4-carboxamide
CID 80600468
2-fluoro-3-methyl-N-(thian-2-ylmethyl)benzamide
CID 81482286
4-(ethylamino)-6-methyl-N-(thian-2-ylmethyl)pyridine-3-carboxamide
CID 81246016
N-(2-acetamidoethyl)-1-chloroisoquinoline-4-carboxamide
CID 106765961
1-chloro-N-(2-thiophen-3-ylethyl)isoquinoline-4-carboxamide
CID 106766100
1-chloro-N-(3,3-dimethylbutyl)isoquinoline-4-carboxamide
CID 106766411

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-(thian-2-ylmethyl)isoquinoline-4-carboxamide?
The IUPAC name of 1-chloro-N-(thian-2-ylmethyl)isoquinoline-4-carboxamide (CID 106766287) is 1-chloro-N-(thian-2-ylmethyl)isoquinoline-4-carboxamide.
What is the SMILES notation for 1-chloro-N-(thian-2-ylmethyl)isoquinoline-4-carboxamide?
The canonical SMILES for 1-chloro-N-(thian-2-ylmethyl)isoquinoline-4-carboxamide is O=C(NCC1CCCCS1)c1cnc(Cl)c2ccccc12.
What is the InChIKey of 1-chloro-N-(thian-2-ylmethyl)isoquinoline-4-carboxamide?
The InChIKey is LZEBQJDNFIIJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2OS/c17-15-13-7-2-1-6-12(13)14(10-18-15)16(20)19-9-11-5-3-4-8-21-11/h1-2,6-7,10-11H,3-5,8-9H2,(H,19,20).
What are the key properties of 1-chloro-N-(thian-2-ylmethyl)isoquinoline-4-carboxamide?
1-chloro-N-(thian-2-ylmethyl)isoquinoline-4-carboxamide has a molecular weight of 320.84 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-(thian-2-ylmethyl)isoquinoline-4-carboxamide is sourced from PubChem (CID 106766287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).