[(2R)-oxolan-2-yl]methyl (4S)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

C20H23NO4S — CID 7012964

IUPAC[(2R)-oxolan-2-yl]methyl (4S)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCC1=NC2=C(C(=O)CCC2)[C@@H](c2cccs2)C1C(=O)OC[C@H]1CCCO1
InChIInChI=1S/C20H23NO4S/c1-12-17(20(23)25-11-13-5-3-9-24-13)19(16-8-4-10-26-16)18-14(21-12)6-2-7-15(18)22/h4,8,10,13,17,19H,2-3,5-7,9,11H2,1H3/t13-,17?,19+/m1/s1
InChIKeyNENLFLRQDCPZDA-HMUHEBOZSA-N
MW373.47 g/mol
LogP3.65
Rot. Bonds4

About [(2R)-oxolan-2-yl]methyl (4S)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

[(2R)-oxolan-2-yl]methyl (4S)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 7012964) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is [(2R)-oxolan-2-yl]methyl (4S)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

Compound Name[(2R)-oxolan-2-yl]methyl (4S)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
PubChem CID7012964
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Name[(2R)-oxolan-2-yl]methyl (4S)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCC1=NC2=C(C(=O)CCC2)[C@@H](c2cccs2)C1C(=O)OC[C@H]1CCCO1
InChIInChI=1S/C20H23NO4S/c1-12-17(20(23)25-11-13-5-3-9-24-13)19(16-8-4-10-26-16)18-14(21-12)6-2-7-15(18)22/h4,8,10,13,17,19H,2-3,5-7,9,11H2,1H3/t13-,17?,19+/m1/s1
InChIKeyNENLFLRQDCPZDA-HMUHEBOZSA-N
XLogP3.65
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2R)-oxolan-2-yl]methyl (4S)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-oxolan-2-yl]methyl (4R)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6968523
[(2R)-oxolan-2-yl]methyl (4R)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6960058
2-methoxyethyl (4R)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7113836
[(2S)-oxolan-2-yl]methyl (4R)-2-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7563217
[(2R)-oxolan-2-yl]methyl (4S)-2-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7563230
[(2S)-oxolan-2-yl]methyl (4R)-4-(5-bromo-2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7566171
cyclopentyl (4S)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6968206
[(2R)-oxolan-2-yl]methyl (4R)-2,7,7-trimethyl-5-oxo-4-phenyl-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7409497
[(2S)-oxolan-2-yl]methyl (4R)-2,7,7-trimethyl-5-oxo-4-thiophen-3-yl-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6964666
ethyl (4R,7R)-2-methyl-5-oxo-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6971721
ethyl (4S,7S)-2-methyl-5-oxo-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6971718
ethyl (4R)-4-(4-bromo-5-methylthiophen-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6963956

Frequently Asked Questions

What is the IUPAC name of [(2R)-oxolan-2-yl]methyl (4S)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The IUPAC name of [(2R)-oxolan-2-yl]methyl (4S)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 7012964) is [(2R)-oxolan-2-yl]methyl (4S)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.
What is the SMILES notation for [(2R)-oxolan-2-yl]methyl (4S)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The canonical SMILES for [(2R)-oxolan-2-yl]methyl (4S)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is CC1=NC2=C(C(=O)CCC2)[C@@H](c2cccs2)C1C(=O)OC[C@H]1CCCO1.
What is the InChIKey of [(2R)-oxolan-2-yl]methyl (4S)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The InChIKey is NENLFLRQDCPZDA-HMUHEBOZSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-12-17(20(23)25-11-13-5-3-9-24-13)19(16-8-4-10-26-16)18-14(21-12)6-2-7-15(18)22/h4,8,10,13,17,19H,2-3,5-7,9,11H2,1H3/t13-,17?,19+/m1/s1.
What are the key properties of [(2R)-oxolan-2-yl]methyl (4S)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
[(2R)-oxolan-2-yl]methyl (4S)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 373.47 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-oxolan-2-yl]methyl (4S)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 7012964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).