(1S)-2-(5-chlorothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

C15H12ClNO3S — CID 129366560

IUPAC(1S)-2-(5-chlorothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESO=C(O)[C@@H]1c2ccccc2CCN1C(=O)c1ccc(Cl)s1
InChIInChI=1S/C15H12ClNO3S/c16-12-6-5-11(21-12)14(18)17-8-7-9-3-1-2-4-10(9)13(17)15(19)20/h1-6,13H,7-8H2,(H,19,20)/t13-/m0/s1
InChIKeyMHSPUIIHFWRRNL-ZDUSSCGKSA-N
MW321.79 g/mol
LogP3.23
Rot. Bonds2

About (1S)-2-(5-chlorothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

(1S)-2-(5-chlorothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 129366560) has the molecular formula C15H12ClNO3S and a molecular weight of 321.79 g/mol. Its IUPAC name is (1S)-2-(5-chlorothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name(1S)-2-(5-chlorothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID129366560
Molecular FormulaC15H12ClNO3S
Molecular Weight321.79 g/mol
Exact Mass321.02
IUPAC Name(1S)-2-(5-chlorothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESO=C(O)[C@@H]1c2ccccc2CCN1C(=O)c1ccc(Cl)s1
InChIInChI=1S/C15H12ClNO3S/c16-12-6-5-11(21-12)14(18)17-8-7-9-3-1-2-4-10(9)13(17)15(19)20/h1-6,13H,7-8H2,(H,19,20)/t13-/m0/s1
InChIKeyMHSPUIIHFWRRNL-ZDUSSCGKSA-N
XLogP3.23
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.79
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-methylthiophene-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 79815146
2-(1H-indazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 126799296
2-(2-amino-1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 62789153
2-(1,2,3,4-tetrahydronaphthalene-1-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212817
(3S)-1-(5-chlorothiophene-2-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 124574015
2-(3,4-dimethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212854
2-(1-methyl-4-nitropyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 120686661
2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 75429113
2-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 75429076
(1R)-2-(2-hydroxy-5-methoxybenzoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 97314606
(1S)-2-(quinoline-6-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 97316918
(1R)-2-(3-methyl-2,4-dioxo-1H-pyrimidine-5-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 129467362

Frequently Asked Questions

What is the IUPAC name of (1S)-2-(5-chlorothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of (1S)-2-(5-chlorothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 129366560) is (1S)-2-(5-chlorothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for (1S)-2-(5-chlorothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for (1S)-2-(5-chlorothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is O=C(O)[C@@H]1c2ccccc2CCN1C(=O)c1ccc(Cl)s1.
What is the InChIKey of (1S)-2-(5-chlorothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is MHSPUIIHFWRRNL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H12ClNO3S/c16-12-6-5-11(21-12)14(18)17-8-7-9-3-1-2-4-10(9)13(17)15(19)20/h1-6,13H,7-8H2,(H,19,20)/t13-/m0/s1.
What are the key properties of (1S)-2-(5-chlorothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
(1S)-2-(5-chlorothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 321.79 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(5-chlorothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 129366560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).