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

C17H20ClNO4S — CID 91310562

IUPAC(3S,4aR,6S,8aR)-6-(2-carboxy-4-chlorophenyl)sulfanyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
SMILESO=C(O)c1cc(Cl)ccc1S[C@H]1CC[C@H]2CN[C@H](C(=O)O)C[C@@H]2C1
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)/t9-,10-,12-,14-/m0/s1
InChIKeyCSOIIZJOPHPJBD-WRZDFSGXSA-N
MW369.87 g/mol
LogP3.36
Rot. Bonds4

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

(3S,4aR,6S,8aR)-6-(2-carboxy-4-chlorophenyl)sulfanyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid (PubChem CID 91310562) has the molecular formula C17H20ClNO4S and a molecular weight of 369.87 g/mol. Its IUPAC name is (3S,4aR,6S,8aR)-6-(2-carboxy-4-chlorophenyl)sulfanyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4aR,6S,8aR)-6-(2-carboxy-4-chlorophenyl)sulfanyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
PubChem CID91310562
Molecular FormulaC17H20ClNO4S
Molecular Weight369.87 g/mol
Exact Mass369.08
IUPAC Name(3S,4aR,6S,8aR)-6-(2-carboxy-4-chlorophenyl)sulfanyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
SMILESO=C(O)c1cc(Cl)ccc1S[C@H]1CC[C@H]2CN[C@H](C(=O)O)C[C@@H]2C1
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)/t9-,10-,12-,14-/m0/s1
InChIKeyCSOIIZJOPHPJBD-WRZDFSGXSA-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

Analyze (3S,4aR,6S,8aR)-6-(2-carboxy-4-chlorophenyl)sulfanyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid with MolForge

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Related Compounds

6-(2-carboxy-4-chlorophenyl)sulfanyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
CID 68625214
(3S,4aR,6S,8aR)-6-(2-carboxy-5-chlorophenyl)sulfanyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride
CID 86604911
(3S,4aR,6S,8aR)-6-(3-carboxynaphthalen-2-yl)sulfanyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride
CID 86604905
(3S,4aR,6S,8aR)-6-(2-carboxy-4-chlorophenoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
CID 91492610
(3S,4aS,6S,8aR)-6-(2-carboxy-4-chlorophenoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
CID 58845220
(3S,4aR,6S,8aR)-6-(2-carboxy-4,5-difluorophenoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
CID 90933767
(3S,4aS,6S,8aR)-6-[4-chloro-2-(2H-tetrazol-5-yl)phenoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride
CID 72544191
(3S,4aS,6S,8aR)-6-(5-chloro-2-ethoxycarbonylphenyl)sulfanyl-1-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
CID 68587533
6-[[(2,4-dichlorophenyl)methyl-(2H-tetrazol-5-ylmethyl)amino]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
CID 70009894
(8aR)-6-[[(2,4-dichlorophenyl)methyl-(2H-tetrazol-5-ylmethyl)amino]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
CID 70009892
(3S,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
CID 23238236
(3S,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
CID 23238234

Frequently Asked Questions

What is the IUPAC name of (3S,4aR,6S,8aR)-6-(2-carboxy-4-chlorophenyl)sulfanyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid?
The IUPAC name of (3S,4aR,6S,8aR)-6-(2-carboxy-4-chlorophenyl)sulfanyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid (CID 91310562) is (3S,4aR,6S,8aR)-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 (3S,4aR,6S,8aR)-6-(2-carboxy-4-chlorophenyl)sulfanyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid?
The canonical SMILES for (3S,4aR,6S,8aR)-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)ccc1S[C@H]1CC[C@H]2CN[C@H](C(=O)O)C[C@@H]2C1.
What is the InChIKey of (3S,4aR,6S,8aR)-6-(2-carboxy-4-chlorophenyl)sulfanyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid?
The InChIKey is CSOIIZJOPHPJBD-WRZDFSGXSA-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)/t9-,10-,12-,14-/m0/s1.
What are the key properties of (3S,4aR,6S,8aR)-6-(2-carboxy-4-chlorophenyl)sulfanyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid?
(3S,4aR,6S,8aR)-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 (3S,4aR,6S,8aR)-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 91310562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).