2-[2-(5-chlorothiophen-2-yl)sulfonyl-1H-isoquinolin-1-yl]acetic acid

C15H12ClNO4S2 — CID 4737467

IUPAC2-[2-(5-chlorothiophen-2-yl)sulfonyl-1H-isoquinolin-1-yl]acetic acid
SMILESO=C(O)CC1c2ccccc2C=CN1S(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C15H12ClNO4S2/c16-13-5-6-15(22-13)23(20,21)17-8-7-10-3-1-2-4-11(10)12(17)9-14(18)19/h1-8,12H,9H2,(H,18,19)
InChIKeyXRRZWELCPFLIJS-UHFFFAOYSA-N
MW369.85 g/mol
LogP3.59
Rot. Bonds4

About 2-[2-(5-chlorothiophen-2-yl)sulfonyl-1H-isoquinolin-1-yl]acetic acid

2-[2-(5-chlorothiophen-2-yl)sulfonyl-1H-isoquinolin-1-yl]acetic acid (PubChem CID 4737467) has the molecular formula C15H12ClNO4S2 and a molecular weight of 369.85 g/mol. Its IUPAC name is 2-[2-(5-chlorothiophen-2-yl)sulfonyl-1H-isoquinolin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(5-chlorothiophen-2-yl)sulfonyl-1H-isoquinolin-1-yl]acetic acid
PubChem CID4737467
Molecular FormulaC15H12ClNO4S2
Molecular Weight369.85 g/mol
Exact Mass368.99
IUPAC Name2-[2-(5-chlorothiophen-2-yl)sulfonyl-1H-isoquinolin-1-yl]acetic acid
SMILESO=C(O)CC1c2ccccc2C=CN1S(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C15H12ClNO4S2/c16-13-5-6-15(22-13)23(20,21)17-8-7-10-3-1-2-4-11(10)12(17)9-14(18)19/h1-8,12H,9H2,(H,18,19)
InChIKeyXRRZWELCPFLIJS-UHFFFAOYSA-N
XLogP3.59
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-chlorothiophen-2-yl)sulfonyl-1H-isoquinolin-1-yl]acetic acid?
The IUPAC name of 2-[2-(5-chlorothiophen-2-yl)sulfonyl-1H-isoquinolin-1-yl]acetic acid (CID 4737467) is 2-[2-(5-chlorothiophen-2-yl)sulfonyl-1H-isoquinolin-1-yl]acetic acid.
What is the SMILES notation for 2-[2-(5-chlorothiophen-2-yl)sulfonyl-1H-isoquinolin-1-yl]acetic acid?
The canonical SMILES for 2-[2-(5-chlorothiophen-2-yl)sulfonyl-1H-isoquinolin-1-yl]acetic acid is O=C(O)CC1c2ccccc2C=CN1S(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of 2-[2-(5-chlorothiophen-2-yl)sulfonyl-1H-isoquinolin-1-yl]acetic acid?
The InChIKey is XRRZWELCPFLIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO4S2/c16-13-5-6-15(22-13)23(20,21)17-8-7-10-3-1-2-4-11(10)12(17)9-14(18)19/h1-8,12H,9H2,(H,18,19).
What are the key properties of 2-[2-(5-chlorothiophen-2-yl)sulfonyl-1H-isoquinolin-1-yl]acetic acid?
2-[2-(5-chlorothiophen-2-yl)sulfonyl-1H-isoquinolin-1-yl]acetic acid has a molecular weight of 369.85 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-chlorothiophen-2-yl)sulfonyl-1H-isoquinolin-1-yl]acetic acid is sourced from PubChem (CID 4737467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).