2-ethylsulfanylethyl (4R,7R)-7-(4-ethoxy-3-methoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

About 2-ethylsulfanylethyl (4R,7R)-7-(4-ethoxy-3-methoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

2-ethylsulfanylethyl (4R,7R)-7-(4-ethoxy-3-methoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 51447721) has the molecular formula C29H35NO6S and a molecular weight of 525.67 g/mol. Its IUPAC name is 2-ethylsulfanylethyl (4R,7R)-7-(4-ethoxy-3-methoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Name	2-ethylsulfanylethyl (4R,7R)-7-(4-ethoxy-3-methoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID	51447721
Molecular Formula	C29H35NO6S
Molecular Weight	525.67 g/mol
Exact Mass	525.22
IUPAC Name	2-ethylsulfanylethyl (4R,7R)-7-(4-ethoxy-3-methoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILES	CCOc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCSCC)[C@@H]3c2ccc(C)o2)cc1OC
InChI	InChI=1S/C29H35NO6S/c1-6-34-23-11-9-19(16-25(23)33-5)20-14-21-27(22(31)15-20)28(24-10-8-17(3)36-24)26(18(4)30-21)29(32)35-12-13-37-7-2/h8-11,16,20,28,30H,6-7,12-15H2,1-5H3/t20-,28+/m1/s1
InChIKey	ITTRQCDLHKBKIU-NGOKVRLYSA-N
XLogP	5.65
TPSA	87.00 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	10
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.67
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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)-7-(4-ethoxy-3-methoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of 2-ethylsulfanylethyl (4R,7R)-7-(4-ethoxy-3-methoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 51447721) is 2-ethylsulfanylethyl (4R,7R)-7-(4-ethoxy-3-methoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for 2-ethylsulfanylethyl (4R,7R)-7-(4-ethoxy-3-methoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCOc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCSCC)[C@@H]3c2ccc(C)o2)cc1OC.

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

The InChIKey is ITTRQCDLHKBKIU-NGOKVRLYSA-N. The full InChI is InChI=1S/C29H35NO6S/c1-6-34-23-11-9-19(16-25(23)33-5)20-14-21-27(22(31)15-20)28(24-10-8-17(3)36-24)26(18(4)30-21)29(32)35-12-13-37-7-2/h8-11,16,20,28,30H,6-7,12-15H2,1-5H3/t20-,28+/m1/s1.

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

2-ethylsulfanylethyl (4R,7R)-7-(4-ethoxy-3-methoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 525.67 g/mol, XLogP of 5.65, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylsulfanylethyl (4R,7R)-7-(4-ethoxy-3-methoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 51447721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).