ethyl (4S)-2-methyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C19H23NO3S2 — CID 1322124

IUPACethyl (4S)-2-methyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(C)sc1SC
InChIInChI=1S/C19H23NO3S2/c1-5-23-18(22)15-11(3)20-13-7-6-8-14(21)17(13)16(15)12-9-10(2)25-19(12)24-4/h9,16,20H,5-8H2,1-4H3/t16-/m1/s1
InChIKeyAFYMFCXXEYEWED-MRXNPFEDSA-N
MW377.53 g/mol
LogP4.31
Rot. Bonds4

About ethyl (4S)-2-methyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

ethyl (4S)-2-methyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 1322124) has the molecular formula C19H23NO3S2 and a molecular weight of 377.53 g/mol. Its IUPAC name is ethyl (4S)-2-methyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-2-methyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID1322124
Molecular FormulaC19H23NO3S2
Molecular Weight377.53 g/mol
Exact Mass377.11
IUPAC Nameethyl (4S)-2-methyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(C)sc1SC
InChIInChI=1S/C19H23NO3S2/c1-5-23-18(22)15-11(3)20-13-7-6-8-14(21)17(13)16(15)12-9-10(2)25-19(12)24-4/h9,16,20H,5-8H2,1-4H3/t16-/m1/s1
InChIKeyAFYMFCXXEYEWED-MRXNPFEDSA-N
XLogP4.31
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl (4S)-2-methyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (4R)-4-(5-ethyl-2-ethylsulfanylthiophen-3-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1337643
ethyl (4R)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1123195
ethyl (4R)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1099567
ethyl (4S)-4-(2-bromophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1367562
ethyl (4S)-4-(5-ethylthiophen-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 679418
ethyl 2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2763934
ethyl 4-(2,5-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2848187
ethyl 2-methyl-5-oxo-4-(5-phenylthiophen-2-yl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51057318
ethyl (4R)-2-methyl-5-oxo-4-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 721479
ethyl 4-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2847402
2-ethylsulfanylethyl 4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2863287
ethyl 4-[2-(4-carbamoylphenyl)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 68977619

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-2-methyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl (4S)-2-methyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 1322124) is ethyl (4S)-2-methyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl (4S)-2-methyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl (4S)-2-methyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(C)sc1SC.
What is the InChIKey of ethyl (4S)-2-methyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is AFYMFCXXEYEWED-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H23NO3S2/c1-5-23-18(22)15-11(3)20-13-7-6-8-14(21)17(13)16(15)12-9-10(2)25-19(12)24-4/h9,16,20H,5-8H2,1-4H3/t16-/m1/s1.
What are the key properties of ethyl (4S)-2-methyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
ethyl (4S)-2-methyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 377.53 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-2-methyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 1322124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).