2-(4-chlorophenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carboxylic acid

C16H14ClNO2S — CID 63514376

IUPAC2-(4-chlorophenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carboxylic acid
SMILESO=C(O)c1cc2c(nc1Sc1ccc(Cl)cc1)CCCC2
InChIInChI=1S/C16H14ClNO2S/c17-11-5-7-12(8-6-11)21-15-13(16(19)20)9-10-3-1-2-4-14(10)18-15/h5-9H,1-4H2,(H,19,20)
InChIKeyARGRXIRDIMYCIG-UHFFFAOYSA-N
MW319.81 g/mol
LogP4.46
Rot. Bonds3

About 2-(4-chlorophenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carboxylic acid

2-(4-chlorophenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carboxylic acid (PubChem CID 63514376) has the molecular formula C16H14ClNO2S and a molecular weight of 319.81 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carboxylic acid
PubChem CID63514376
Molecular FormulaC16H14ClNO2S
Molecular Weight319.81 g/mol
Exact Mass319.04
IUPAC Name2-(4-chlorophenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carboxylic acid
SMILESO=C(O)c1cc2c(nc1Sc1ccc(Cl)cc1)CCCC2
InChIInChI=1S/C16H14ClNO2S/c17-11-5-7-12(8-6-11)21-15-13(16(19)20)9-10-3-1-2-4-14(10)18-15/h5-9H,1-4H2,(H,19,20)
InChIKeyARGRXIRDIMYCIG-UHFFFAOYSA-N
XLogP4.46
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carboxylic acid?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carboxylic acid (CID 63514376) is 2-(4-chlorophenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carboxylic acid.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carboxylic acid?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carboxylic acid is O=C(O)c1cc2c(nc1Sc1ccc(Cl)cc1)CCCC2.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carboxylic acid?
The InChIKey is ARGRXIRDIMYCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO2S/c17-11-5-7-12(8-6-11)21-15-13(16(19)20)9-10-3-1-2-4-14(10)18-15/h5-9H,1-4H2,(H,19,20).
What are the key properties of 2-(4-chlorophenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carboxylic acid?
2-(4-chlorophenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carboxylic acid has a molecular weight of 319.81 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carboxylic acid is sourced from PubChem (CID 63514376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).