2-ethylsulfanylethyl (4R,7R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

About 2-ethylsulfanylethyl (4R,7R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

2-ethylsulfanylethyl (4R,7R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 98121834) has the molecular formula C28H29Cl2NO5S and a molecular weight of 562.52 g/mol. Its IUPAC name is 2-ethylsulfanylethyl (4R,7R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Name	2-ethylsulfanylethyl (4R,7R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID	98121834
Molecular Formula	C28H29Cl2NO5S
Molecular Weight	562.52 g/mol
Exact Mass	561.11
IUPAC Name	2-ethylsulfanylethyl (4R,7R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILES	CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1cc(Cl)c(O)c(OC)c1
InChI	InChI=1S/C28H29Cl2NO5S/c1-4-37-10-9-36-28(34)24-15(2)31-21-12-17(16-5-7-19(29)8-6-16)13-22(32)26(21)25(24)18-11-20(30)27(33)23(14-18)35-3/h5-8,11,14,17,25,31,33H,4,9-10,12-13H2,1-3H3/t17-,25+/m1/s1
InChIKey	SWVPUIXWWBFFLM-NSYGIPOTSA-N
XLogP	6.37
TPSA	84.86 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.52
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanylethyl (4R,7R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of 2-ethylsulfanylethyl (4R,7R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 98121834) is 2-ethylsulfanylethyl (4R,7R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

What is the SMILES notation for 2-ethylsulfanylethyl (4R,7R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The canonical SMILES for 2-ethylsulfanylethyl (4R,7R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1cc(Cl)c(O)c(OC)c1.

What is the InChIKey of 2-ethylsulfanylethyl (4R,7R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The InChIKey is SWVPUIXWWBFFLM-NSYGIPOTSA-N. The full InChI is InChI=1S/C28H29Cl2NO5S/c1-4-37-10-9-36-28(34)24-15(2)31-21-12-17(16-5-7-19(29)8-6-16)13-22(32)26(21)25(24)18-11-20(30)27(33)23(14-18)35-3/h5-8,11,14,17,25,31,33H,4,9-10,12-13H2,1-3H3/t17-,25+/m1/s1.

What are the key properties of 2-ethylsulfanylethyl (4R,7R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

2-ethylsulfanylethyl (4R,7R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 562.52 g/mol, XLogP of 6.37, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylsulfanylethyl (4R,7R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 98121834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).