1-chloro-N-(2-prop-2-ynylsulfanylethyl)isoquinoline-3-carboxamide

C15H13ClN2OS — CID 103822716

IUPAC1-chloro-N-(2-prop-2-ynylsulfanylethyl)isoquinoline-3-carboxamide
SMILESC#CCSCCNC(=O)c1cc2ccccc2c(Cl)n1
InChIInChI=1S/C15H13ClN2OS/c1-2-8-20-9-7-17-15(19)13-10-11-5-3-4-6-12(11)14(16)18-13/h1,3-6,10H,7-9H2,(H,17,19)
InChIKeyZZRDQVOTIZXFJJ-UHFFFAOYSA-N
MW304.80 g/mol
LogP2.98
Rot. Bonds5

About 1-chloro-N-(2-prop-2-ynylsulfanylethyl)isoquinoline-3-carboxamide

1-chloro-N-(2-prop-2-ynylsulfanylethyl)isoquinoline-3-carboxamide (PubChem CID 103822716) has the molecular formula C15H13ClN2OS and a molecular weight of 304.80 g/mol. Its IUPAC name is 1-chloro-N-(2-prop-2-ynylsulfanylethyl)isoquinoline-3-carboxamide.

Molecular Properties

Compound Name1-chloro-N-(2-prop-2-ynylsulfanylethyl)isoquinoline-3-carboxamide
PubChem CID103822716
Molecular FormulaC15H13ClN2OS
Molecular Weight304.80 g/mol
Exact Mass304.04
IUPAC Name1-chloro-N-(2-prop-2-ynylsulfanylethyl)isoquinoline-3-carboxamide
SMILESC#CCSCCNC(=O)c1cc2ccccc2c(Cl)n1
InChIInChI=1S/C15H13ClN2OS/c1-2-8-20-9-7-17-15(19)13-10-11-5-3-4-6-12(11)14(16)18-13/h1,3-6,10H,7-9H2,(H,17,19)
InChIKeyZZRDQVOTIZXFJJ-UHFFFAOYSA-N
XLogP2.98
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.80
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-N-(2-methylsulfinylethyl)isoquinoline-3-carboxamide
CID 113276462
1-chloro-N-(2-cyclobutylethyl)isoquinoline-3-carboxamide
CID 115687065
1-chloro-N-[2-[ethyl(methyl)amino]ethyl]isoquinoline-3-carboxamide
CID 62641651
methyl 2-[(1-chloroisoquinoline-3-carbonyl)amino]acetate
CID 43343362
1-chloro-N-[2-oxo-2-(propylamino)ethyl]isoquinoline-3-carboxamide
CID 43567471
1-chloro-N-[(1-hydroxycyclopentyl)methyl]isoquinoline-3-carboxamide
CID 65107488
1-chloro-N-(3-hydroxy-2,2-dimethylpropyl)isoquinoline-3-carboxamide
CID 115282633
5-amino-N-(2-prop-2-ynylsulfanylethyl)pyridine-2-carboxamide
CID 106425176
1-chloro-N-[2-(cyclopenten-1-yl)ethyl]isoquinoline-3-carboxamide
CID 106173624
2-amino-N-(2-prop-2-ynylsulfanylethyl)benzamide
CID 103950289
1-chloro-N-(2-fluorophenyl)isoquinoline-3-carboxamide
CID 43164786
4-amino-3-chloro-N-(2-prop-2-ynylsulfanylethyl)benzamide
CID 106425242

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-(2-prop-2-ynylsulfanylethyl)isoquinoline-3-carboxamide?
The IUPAC name of 1-chloro-N-(2-prop-2-ynylsulfanylethyl)isoquinoline-3-carboxamide (CID 103822716) is 1-chloro-N-(2-prop-2-ynylsulfanylethyl)isoquinoline-3-carboxamide.
What is the SMILES notation for 1-chloro-N-(2-prop-2-ynylsulfanylethyl)isoquinoline-3-carboxamide?
The canonical SMILES for 1-chloro-N-(2-prop-2-ynylsulfanylethyl)isoquinoline-3-carboxamide is C#CCSCCNC(=O)c1cc2ccccc2c(Cl)n1.
What is the InChIKey of 1-chloro-N-(2-prop-2-ynylsulfanylethyl)isoquinoline-3-carboxamide?
The InChIKey is ZZRDQVOTIZXFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2OS/c1-2-8-20-9-7-17-15(19)13-10-11-5-3-4-6-12(11)14(16)18-13/h1,3-6,10H,7-9H2,(H,17,19).
What are the key properties of 1-chloro-N-(2-prop-2-ynylsulfanylethyl)isoquinoline-3-carboxamide?
1-chloro-N-(2-prop-2-ynylsulfanylethyl)isoquinoline-3-carboxamide has a molecular weight of 304.80 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-(2-prop-2-ynylsulfanylethyl)isoquinoline-3-carboxamide is sourced from PubChem (CID 103822716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).