2-thiophen-2-ylethyl 1-chloroisoquinoline-4-carboxylate

C16H12ClNO2S — CID 106777636

IUPAC2-thiophen-2-ylethyl 1-chloroisoquinoline-4-carboxylate
SMILESO=C(OCCc1cccs1)c1cnc(Cl)c2ccccc12
InChIInChI=1S/C16H12ClNO2S/c17-15-13-6-2-1-5-12(13)14(10-18-15)16(19)20-8-7-11-4-3-9-21-11/h1-6,9-10H,7-8H2
InChIKeySLYIRFHHLPNWTK-UHFFFAOYSA-N
MW317.80 g/mol
LogP4.35
Rot. Bonds4

About 2-thiophen-2-ylethyl 1-chloroisoquinoline-4-carboxylate

2-thiophen-2-ylethyl 1-chloroisoquinoline-4-carboxylate (PubChem CID 106777636) has the molecular formula C16H12ClNO2S and a molecular weight of 317.80 g/mol. Its IUPAC name is 2-thiophen-2-ylethyl 1-chloroisoquinoline-4-carboxylate.

Molecular Properties

Compound Name2-thiophen-2-ylethyl 1-chloroisoquinoline-4-carboxylate
PubChem CID106777636
Molecular FormulaC16H12ClNO2S
Molecular Weight317.80 g/mol
Exact Mass317.03
IUPAC Name2-thiophen-2-ylethyl 1-chloroisoquinoline-4-carboxylate
SMILESO=C(OCCc1cccs1)c1cnc(Cl)c2ccccc12
InChIInChI=1S/C16H12ClNO2S/c17-15-13-6-2-1-5-12(13)14(10-18-15)16(19)20-8-7-11-4-3-9-21-11/h1-6,9-10H,7-8H2
InChIKeySLYIRFHHLPNWTK-UHFFFAOYSA-N
XLogP4.35
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.80
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-thiophen-2-ylethyl 6-chloropyrazine-2-carboxylate
CID 106547524
thiophen-2-ylmethyl 5-bromo-2-chloropyridine-3-carboxylate
CID 62867303
2-thiophen-2-ylethyl 2-fluoro-3-methylbenzoate
CID 80712277
2-thiophen-2-ylethyl 2,3-dichloro-5-nitrobenzoate
CID 107167083
2-thiophen-2-ylethyl 2,3-diamino-5-methylbenzoate
CID 81444536
2-thiophen-2-ylethyl 2-amino-4-methoxybenzoate
CID 78960520
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-chloropyridine-3-carboxylate
CID 8864600
2-thiophen-2-ylethyl 2-fluoro-4-methoxybenzoate
CID 113227820
3-thiophen-2-ylpropyl 2-(thiophene-2-carbonyl)benzoate
CID 11960620
1-amino-N-(thiophen-2-ylmethyl)isoquinoline-4-carboxamide
CID 106770448
2-thiophen-2-ylethyl (2R)-2-amino-3-hydroxypropanoate
CID 80751501
2-thiophen-2-ylethyl 3-(aminomethyl)benzoate
CID 54966662

Frequently Asked Questions

What is the IUPAC name of 2-thiophen-2-ylethyl 1-chloroisoquinoline-4-carboxylate?
The IUPAC name of 2-thiophen-2-ylethyl 1-chloroisoquinoline-4-carboxylate (CID 106777636) is 2-thiophen-2-ylethyl 1-chloroisoquinoline-4-carboxylate.
What is the SMILES notation for 2-thiophen-2-ylethyl 1-chloroisoquinoline-4-carboxylate?
The canonical SMILES for 2-thiophen-2-ylethyl 1-chloroisoquinoline-4-carboxylate is O=C(OCCc1cccs1)c1cnc(Cl)c2ccccc12.
What is the InChIKey of 2-thiophen-2-ylethyl 1-chloroisoquinoline-4-carboxylate?
The InChIKey is SLYIRFHHLPNWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO2S/c17-15-13-6-2-1-5-12(13)14(10-18-15)16(19)20-8-7-11-4-3-9-21-11/h1-6,9-10H,7-8H2.
What are the key properties of 2-thiophen-2-ylethyl 1-chloroisoquinoline-4-carboxylate?
2-thiophen-2-ylethyl 1-chloroisoquinoline-4-carboxylate has a molecular weight of 317.80 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thiophen-2-ylethyl 1-chloroisoquinoline-4-carboxylate is sourced from PubChem (CID 106777636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).