(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

C21H28ClNO4S — CID 68587533

IUPAC(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
SMILESCCOC(=O)c1ccc(Cl)cc1S[C@H]1CC[C@H]2C(CC)N[C@H](C(=O)O)C[C@H]2C1
InChIInChI=1S/C21H28ClNO4S/c1-3-17-15-8-6-14(9-12(15)10-18(23-17)20(24)25)28-19-11-13(22)5-7-16(19)21(26)27-4-2/h5,7,11-12,14-15,17-18,23H,3-4,6,8-10H2,1-2H3,(H,24,25)/t12-,14+,15-,17?,18+/m1/s1
InChIKeyWCKBYZZXVCHWEZ-HBSOEKOESA-N
MW425.98 g/mol
LogP4.62
Rot. Bonds6

About (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

(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 (PubChem CID 68587533) has the molecular formula C21H28ClNO4S and a molecular weight of 425.98 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID68587533
Molecular FormulaC21H28ClNO4S
Molecular Weight425.98 g/mol
Exact Mass425.14
IUPAC Name(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
SMILESCCOC(=O)c1ccc(Cl)cc1S[C@H]1CC[C@H]2C(CC)N[C@H](C(=O)O)C[C@H]2C1
InChIInChI=1S/C21H28ClNO4S/c1-3-17-15-8-6-14(9-12(15)10-18(23-17)20(24)25)28-19-11-13(22)5-7-16(19)21(26)27-4-2/h5,7,11-12,14-15,17-18,23H,3-4,6,8-10H2,1-2H3,(H,24,25)/t12-,14+,15-,17?,18+/m1/s1
InChIKeyWCKBYZZXVCHWEZ-HBSOEKOESA-N
XLogP4.62
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.98
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
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CID 7862997
ethyl 5-chloro-2-propylsulfanylbenzoate
CID 82553574
(2-ethoxy-2-oxoethyl) 2-amino-4-chlorobenzoate
CID 60642858
ethyl 5-chloro-2-(2-methylphenyl)benzoate
CID 142890235
methyl 5-chloro-2-(2-ethoxy-2-oxoacetyl)benzoate
CID 146010455
ethyl 2-(2-bromoethyl)-4-chlorobenzoate
CID 174442445
1-O-(2,2-dimethylpropyl) 2-O-ethyl 4-chlorobenzene-1,2-dicarboxylate
CID 23502380
ethyl 2-amino-3-cyclopentylsulfanylbenzoate
CID 113333459
ethyl 5-chloro-2-cyclopropylpyridine-3-carboxylate
CID 112694248

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOC(=O)c1ccc(Cl)cc1S[C@H]1CC[C@H]2C(CC)N[C@H](C(=O)O)C[C@H]2C1.
What is the InChIKey of (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?
The InChIKey is WCKBYZZXVCHWEZ-HBSOEKOESA-N. The full InChI is InChI=1S/C21H28ClNO4S/c1-3-17-15-8-6-14(9-12(15)10-18(23-17)20(24)25)28-19-11-13(22)5-7-16(19)21(26)27-4-2/h5,7,11-12,14-15,17-18,23H,3-4,6,8-10H2,1-2H3,(H,24,25)/t12-,14+,15-,17?,18+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 425.98 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 68587533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).