(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

C17H21Cl2NO4S — CID 86604911

IUPAC(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
SMILESCl.O=C(O)c1ccc(Cl)cc1S[C@H]1CC[C@H]2CN[C@H](C(=O)O)C[C@@H]2C1
InChIInChI=1S/C17H20ClNO4S.ClH/c18-11-2-4-13(16(20)21)15(7-11)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);1H/t9-,10-,12-,14-;/m0./s1
InChIKeyXLLOMMKFJCXDEC-HESDZYRLSA-N
MW406.33 g/mol
LogP3.78
Rot. Bonds4

About (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

(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 (PubChem CID 86604911) has the molecular formula C17H21Cl2NO4S and a molecular weight of 406.33 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID86604911
Molecular FormulaC17H21Cl2NO4S
Molecular Weight406.33 g/mol
Exact Mass405.06
IUPAC Name(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
SMILESCl.O=C(O)c1ccc(Cl)cc1S[C@H]1CC[C@H]2CN[C@H](C(=O)O)C[C@@H]2C1
InChIInChI=1S/C17H20ClNO4S.ClH/c18-11-2-4-13(16(20)21)15(7-11)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);1H/t9-,10-,12-,14-;/m0./s1
InChIKeyXLLOMMKFJCXDEC-HESDZYRLSA-N
XLogP3.78
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.33
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (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 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-4-chlorophenyl)sulfanyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
CID 91310562
(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,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
(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
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
6-(3-oxo-1,2-oxazol-5-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
CID 22401305
(3S,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
CID 23238236

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cl.O=C(O)c1ccc(Cl)cc1S[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-5-chlorophenyl)sulfanyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride?
The InChIKey is XLLOMMKFJCXDEC-HESDZYRLSA-N. The full InChI is InChI=1S/C17H20ClNO4S.ClH/c18-11-2-4-13(16(20)21)15(7-11)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);1H/t9-,10-,12-,14-;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 406.33 g/mol, XLogP of 3.78, 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-5-chlorophenyl)sulfanyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 86604911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).