1-chloro-N-(2-thiophen-3-ylethyl)isoquinoline-4-carboxamide

C16H13ClN2OS — CID 106766100

IUPAC1-chloro-N-(2-thiophen-3-ylethyl)isoquinoline-4-carboxamide
SMILESO=C(NCCc1ccsc1)c1cnc(Cl)c2ccccc12
InChIInChI=1S/C16H13ClN2OS/c17-15-13-4-2-1-3-12(13)14(9-19-15)16(20)18-7-5-11-6-8-21-10-11/h1-4,6,8-10H,5,7H2,(H,18,20)
InChIKeyPPYQHPOXMDNULN-UHFFFAOYSA-N
MW316.81 g/mol
LogP3.92
Rot. Bonds4

About 1-chloro-N-(2-thiophen-3-ylethyl)isoquinoline-4-carboxamide

1-chloro-N-(2-thiophen-3-ylethyl)isoquinoline-4-carboxamide (PubChem CID 106766100) has the molecular formula C16H13ClN2OS and a molecular weight of 316.81 g/mol. Its IUPAC name is 1-chloro-N-(2-thiophen-3-ylethyl)isoquinoline-4-carboxamide.

Molecular Properties

Compound Name1-chloro-N-(2-thiophen-3-ylethyl)isoquinoline-4-carboxamide
PubChem CID106766100
Molecular FormulaC16H13ClN2OS
Molecular Weight316.81 g/mol
Exact Mass316.04
IUPAC Name1-chloro-N-(2-thiophen-3-ylethyl)isoquinoline-4-carboxamide
SMILESO=C(NCCc1ccsc1)c1cnc(Cl)c2ccccc12
InChIInChI=1S/C16H13ClN2OS/c17-15-13-4-2-1-3-12(13)14(9-19-15)16(20)18-7-5-11-6-8-21-10-11/h1-4,6,8-10H,5,7H2,(H,18,20)
InChIKeyPPYQHPOXMDNULN-UHFFFAOYSA-N
XLogP3.92
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 53.92
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

N-(2-acetamidoethyl)-1-chloroisoquinoline-4-carboxamide
CID 106765961
1-chloro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]isoquinoline-4-carboxamide
CID 106766221
1-chloro-N-(2-cyanoethyl)isoquinoline-4-carboxamide
CID 106766059
1-chloro-N-(3,3-dimethylbutyl)isoquinoline-4-carboxamide
CID 106766411
methyl 4-[(1-chloroisoquinoline-4-carbonyl)amino]butanoate
CID 106766075
N-(2-thiophen-3-ylethyl)pyrimidine-2-carboxamide
CID 170939358
1-(2-thiophen-3-ylethylamino)isoquinoline-4-carboxylic acid
CID 106766757
1-hydrazinyl-N-(thiophen-3-ylmethyl)isoquinoline-4-carboxamide
CID 106774052
1-chloro-N-(4,4,4-trifluorobutyl)isoquinoline-4-carboxamide
CID 106766302
1-chloro-N-(3-methylsulfanylpropyl)isoquinoline-4-carboxamide
CID 106766195
N-(2-thiophen-3-ylethyl)-1H-indole-4-carboxamide
CID 60863712
ethyl 3-[(1-chloroisoquinoline-4-carbonyl)amino]propanoate
CID 106766130

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-(2-thiophen-3-ylethyl)isoquinoline-4-carboxamide?
The IUPAC name of 1-chloro-N-(2-thiophen-3-ylethyl)isoquinoline-4-carboxamide (CID 106766100) is 1-chloro-N-(2-thiophen-3-ylethyl)isoquinoline-4-carboxamide.
What is the SMILES notation for 1-chloro-N-(2-thiophen-3-ylethyl)isoquinoline-4-carboxamide?
The canonical SMILES for 1-chloro-N-(2-thiophen-3-ylethyl)isoquinoline-4-carboxamide is O=C(NCCc1ccsc1)c1cnc(Cl)c2ccccc12.
What is the InChIKey of 1-chloro-N-(2-thiophen-3-ylethyl)isoquinoline-4-carboxamide?
The InChIKey is PPYQHPOXMDNULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2OS/c17-15-13-4-2-1-3-12(13)14(9-19-15)16(20)18-7-5-11-6-8-21-10-11/h1-4,6,8-10H,5,7H2,(H,18,20).
What are the key properties of 1-chloro-N-(2-thiophen-3-ylethyl)isoquinoline-4-carboxamide?
1-chloro-N-(2-thiophen-3-ylethyl)isoquinoline-4-carboxamide has a molecular weight of 316.81 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-(2-thiophen-3-ylethyl)isoquinoline-4-carboxamide is sourced from PubChem (CID 106766100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).