1-chloro-N-(3-methylsulfanylpropyl)isoquinoline-4-carboxamide

C14H15ClN2OS — CID 106766195

IUPAC1-chloro-N-(3-methylsulfanylpropyl)isoquinoline-4-carboxamide
SMILESCSCCCNC(=O)c1cnc(Cl)c2ccccc12
InChIInChI=1S/C14H15ClN2OS/c1-19-8-4-7-16-14(18)12-9-17-13(15)11-6-3-2-5-10(11)12/h2-3,5-6,9H,4,7-8H2,1H3,(H,16,18)
InChIKeyMYQVRIIWCHIJBM-UHFFFAOYSA-N
MW294.81 g/mol
LogP3.37
Rot. Bonds5

About 1-chloro-N-(3-methylsulfanylpropyl)isoquinoline-4-carboxamide

1-chloro-N-(3-methylsulfanylpropyl)isoquinoline-4-carboxamide (PubChem CID 106766195) has the molecular formula C14H15ClN2OS and a molecular weight of 294.81 g/mol. Its IUPAC name is 1-chloro-N-(3-methylsulfanylpropyl)isoquinoline-4-carboxamide.

Molecular Properties

Compound Name1-chloro-N-(3-methylsulfanylpropyl)isoquinoline-4-carboxamide
PubChem CID106766195
Molecular FormulaC14H15ClN2OS
Molecular Weight294.81 g/mol
Exact Mass294.06
IUPAC Name1-chloro-N-(3-methylsulfanylpropyl)isoquinoline-4-carboxamide
SMILESCSCCCNC(=O)c1cnc(Cl)c2ccccc12
InChIInChI=1S/C14H15ClN2OS/c1-19-8-4-7-16-14(18)12-9-17-13(15)11-6-3-2-5-10(11)12/h2-3,5-6,9H,4,7-8H2,1H3,(H,16,18)
InChIKeyMYQVRIIWCHIJBM-UHFFFAOYSA-N
XLogP3.37
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.81
LogP ≤ 53.37
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'}

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Related Compounds

N-(2-acetamidoethyl)-1-chloroisoquinoline-4-carboxamide
CID 106765961
methyl 4-[(1-chloroisoquinoline-4-carbonyl)amino]butanoate
CID 106766075
1-chloro-N-(4,4,4-trifluorobutyl)isoquinoline-4-carboxamide
CID 106766302
1-chloro-N-(3,3-dimethylbutyl)isoquinoline-4-carboxamide
CID 106766411
1-chloro-N-(2-cyanoethyl)isoquinoline-4-carboxamide
CID 106766059
ethyl 3-[(1-chloroisoquinoline-4-carbonyl)amino]propanoate
CID 106766130
1-chloro-N-[2-(2-methylprop-2-enoxy)ethyl]isoquinoline-4-carboxamide
CID 106766441
1-chloro-N-(2-ethylbutyl)isoquinoline-4-carboxamide
CID 106766412
5,6-dichloro-N-(3-methylsulfanylpropyl)pyridine-3-carboxamide
CID 63964074
1-chloro-N-(2-thiophen-3-ylethyl)isoquinoline-4-carboxamide
CID 106766100
1-chloro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]isoquinoline-4-carboxamide
CID 106766221
N-(2-but-3-enoxyethyl)-1-chloroisoquinoline-4-carboxamide
CID 106832077

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-(3-methylsulfanylpropyl)isoquinoline-4-carboxamide?
The IUPAC name of 1-chloro-N-(3-methylsulfanylpropyl)isoquinoline-4-carboxamide (CID 106766195) is 1-chloro-N-(3-methylsulfanylpropyl)isoquinoline-4-carboxamide.
What is the SMILES notation for 1-chloro-N-(3-methylsulfanylpropyl)isoquinoline-4-carboxamide?
The canonical SMILES for 1-chloro-N-(3-methylsulfanylpropyl)isoquinoline-4-carboxamide is CSCCCNC(=O)c1cnc(Cl)c2ccccc12.
What is the InChIKey of 1-chloro-N-(3-methylsulfanylpropyl)isoquinoline-4-carboxamide?
The InChIKey is MYQVRIIWCHIJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2OS/c1-19-8-4-7-16-14(18)12-9-17-13(15)11-6-3-2-5-10(11)12/h2-3,5-6,9H,4,7-8H2,1H3,(H,16,18).
What are the key properties of 1-chloro-N-(3-methylsulfanylpropyl)isoquinoline-4-carboxamide?
1-chloro-N-(3-methylsulfanylpropyl)isoquinoline-4-carboxamide has a molecular weight of 294.81 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-(3-methylsulfanylpropyl)isoquinoline-4-carboxamide is sourced from PubChem (CID 106766195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).