ethyl (3S,4aS,6S,8aR)-6-(2-ethoxycarbonylphenyl)sulfanyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate;hydrochloride

C21H30ClNO4S — CID 73357153

IUPACethyl (3S,4aS,6S,8aR)-6-(2-ethoxycarbonylphenyl)sulfanyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1ccccc1S[C@H]1CC[C@H]2CN[C@H](C(=O)OCC)C[C@H]2C1.Cl
InChIInChI=1S/C21H29NO4S.ClH/c1-3-25-20(23)17-7-5-6-8-19(17)27-16-10-9-14-13-22-18(12-15(14)11-16)21(24)26-4-2;/h5-8,14-16,18,22H,3-4,9-13H2,1-2H3;1H/t14-,15+,16-,18-;/m0./s1
InChIKeyBDWUGSANTYXCCK-CYOYQSRCSA-N
MW427.99 g/mol
LogP4.09
Rot. Bonds6

About ethyl (3S,4aS,6S,8aR)-6-(2-ethoxycarbonylphenyl)sulfanyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate;hydrochloride

ethyl (3S,4aS,6S,8aR)-6-(2-ethoxycarbonylphenyl)sulfanyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate;hydrochloride (PubChem CID 73357153) has the molecular formula C21H30ClNO4S and a molecular weight of 427.99 g/mol. Its IUPAC name is ethyl (3S,4aS,6S,8aR)-6-(2-ethoxycarbonylphenyl)sulfanyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl (3S,4aS,6S,8aR)-6-(2-ethoxycarbonylphenyl)sulfanyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate;hydrochloride
PubChem CID73357153
Molecular FormulaC21H30ClNO4S
Molecular Weight427.99 g/mol
Exact Mass427.16
IUPAC Nameethyl (3S,4aS,6S,8aR)-6-(2-ethoxycarbonylphenyl)sulfanyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1ccccc1S[C@H]1CC[C@H]2CN[C@H](C(=O)OCC)C[C@H]2C1.Cl
InChIInChI=1S/C21H29NO4S.ClH/c1-3-25-20(23)17-7-5-6-8-19(17)27-16-10-9-14-13-22-18(12-15(14)11-16)21(24)26-4-2;/h5-8,14-16,18,22H,3-4,9-13H2,1-2H3;1H/t14-,15+,16-,18-;/m0./s1
InChIKeyBDWUGSANTYXCCK-CYOYQSRCSA-N
XLogP4.09
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.99
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl (3S,4aS,6S,8aR)-6-(2-ethoxycarbonylphenyl)sulfanyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4aS,6S,8aR)-6-(2-ethoxycarbonylphenyl)sulfanyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate;hydrochloride?
The IUPAC name of ethyl (3S,4aS,6S,8aR)-6-(2-ethoxycarbonylphenyl)sulfanyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate;hydrochloride (CID 73357153) is ethyl (3S,4aS,6S,8aR)-6-(2-ethoxycarbonylphenyl)sulfanyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate;hydrochloride.
What is the SMILES notation for ethyl (3S,4aS,6S,8aR)-6-(2-ethoxycarbonylphenyl)sulfanyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate;hydrochloride?
The canonical SMILES for ethyl (3S,4aS,6S,8aR)-6-(2-ethoxycarbonylphenyl)sulfanyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate;hydrochloride is CCOC(=O)c1ccccc1S[C@H]1CC[C@H]2CN[C@H](C(=O)OCC)C[C@H]2C1.Cl.
What is the InChIKey of ethyl (3S,4aS,6S,8aR)-6-(2-ethoxycarbonylphenyl)sulfanyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate;hydrochloride?
The InChIKey is BDWUGSANTYXCCK-CYOYQSRCSA-N. The full InChI is InChI=1S/C21H29NO4S.ClH/c1-3-25-20(23)17-7-5-6-8-19(17)27-16-10-9-14-13-22-18(12-15(14)11-16)21(24)26-4-2;/h5-8,14-16,18,22H,3-4,9-13H2,1-2H3;1H/t14-,15+,16-,18-;/m0./s1.
What are the key properties of ethyl (3S,4aS,6S,8aR)-6-(2-ethoxycarbonylphenyl)sulfanyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate;hydrochloride?
ethyl (3S,4aS,6S,8aR)-6-(2-ethoxycarbonylphenyl)sulfanyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate;hydrochloride has a molecular weight of 427.99 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4aS,6S,8aR)-6-(2-ethoxycarbonylphenyl)sulfanyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate;hydrochloride is sourced from PubChem (CID 73357153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).