6-(2-carboxy-4-chlorophenyl)sulfanyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid

C17H20ClNO4S — CID 68625214

IUPAC6-(2-carboxy-4-chlorophenyl)sulfanyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
SMILESO=C(O)c1cc(Cl)ccc1SC1CCC2CNC(C(=O)O)CC2C1
InChIInChI=1S/C17H20ClNO4S/c18-11-2-4-15(13(7-11)16(20)21)24-12-3-1-9-8-19-14(17(22)23)6-10(9)5-12/h2,4,7,9-10,12,14,19H,1,3,5-6,8H2,(H,20,21)(H,22,23)
InChIKeyCSOIIZJOPHPJBD-UHFFFAOYSA-N
MW369.87 g/mol
LogP3.36
Rot. Bonds4

About 6-(2-carboxy-4-chlorophenyl)sulfanyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid

6-(2-carboxy-4-chlorophenyl)sulfanyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid (PubChem CID 68625214) has the molecular formula C17H20ClNO4S and a molecular weight of 369.87 g/mol. Its IUPAC name is 6-(2-carboxy-4-chlorophenyl)sulfanyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-(2-carboxy-4-chlorophenyl)sulfanyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
PubChem CID68625214
Molecular FormulaC17H20ClNO4S
Molecular Weight369.87 g/mol
Exact Mass369.08
IUPAC Name6-(2-carboxy-4-chlorophenyl)sulfanyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
SMILESO=C(O)c1cc(Cl)ccc1SC1CCC2CNC(C(=O)O)CC2C1
InChIInChI=1S/C17H20ClNO4S/c18-11-2-4-15(13(7-11)16(20)21)24-12-3-1-9-8-19-14(17(22)23)6-10(9)5-12/h2,4,7,9-10,12,14,19H,1,3,5-6,8H2,(H,20,21)(H,22,23)
InChIKeyCSOIIZJOPHPJBD-UHFFFAOYSA-N
XLogP3.36
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.87
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(2-carboxy-4-chlorophenyl)sulfanyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid?
The IUPAC name of 6-(2-carboxy-4-chlorophenyl)sulfanyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid (CID 68625214) is 6-(2-carboxy-4-chlorophenyl)sulfanyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid.
What is the SMILES notation for 6-(2-carboxy-4-chlorophenyl)sulfanyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid?
The canonical SMILES for 6-(2-carboxy-4-chlorophenyl)sulfanyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid is O=C(O)c1cc(Cl)ccc1SC1CCC2CNC(C(=O)O)CC2C1.
What is the InChIKey of 6-(2-carboxy-4-chlorophenyl)sulfanyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid?
The InChIKey is CSOIIZJOPHPJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO4S/c18-11-2-4-15(13(7-11)16(20)21)24-12-3-1-9-8-19-14(17(22)23)6-10(9)5-12/h2,4,7,9-10,12,14,19H,1,3,5-6,8H2,(H,20,21)(H,22,23).
What are the key properties of 6-(2-carboxy-4-chlorophenyl)sulfanyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid?
6-(2-carboxy-4-chlorophenyl)sulfanyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid has a molecular weight of 369.87 g/mol, XLogP of 3.36, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-carboxy-4-chlorophenyl)sulfanyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid is sourced from PubChem (CID 68625214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).