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

C16H17NO3S — CID 6926014

IUPACmethyl (4R)-2-methyl-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCOC(=O)C1C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccsc1
InChIInChI=1S/C16H17NO3S/c1-9-13(16(19)20-2)14(10-6-7-21-8-10)15-11(17-9)4-3-5-12(15)18/h6-8,13-14H,3-5H2,1-2H3/t13?,14-/m1/s1
InChIKeyBEOBWJLVSIYUTG-ARLHGKGLSA-N
MW303.38 g/mol
LogP3.10
Rot. Bonds2

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

methyl (4R)-2-methyl-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 6926014) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is methyl (4R)-2-methyl-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-2-methyl-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
PubChem CID6926014
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Namemethyl (4R)-2-methyl-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCOC(=O)C1C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccsc1
InChIInChI=1S/C16H17NO3S/c1-9-13(16(19)20-2)14(10-6-7-21-8-10)15-11(17-9)4-3-5-12(15)18/h6-8,13-14H,3-5H2,1-2H3/t13?,14-/m1/s1
InChIKeyBEOBWJLVSIYUTG-ARLHGKGLSA-N
XLogP3.10
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

2-ethylsulfanylethyl (4R)-2-methyl-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7106193
methyl (4R)-4-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6936394
methyl (4S)-2-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6960447
methyl (3R,4S)-4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7313770
cyclopentyl (4S)-4-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6959888
propan-2-yl (4S)-4-(3,4-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6969403
benzyl (4R)-4-(4-bromophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7088047
2-phenylethyl (4R)-2-methyl-5-oxo-4-pyridin-4-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6969164
prop-2-enyl (4S)-4-(4-methoxycarbonylphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7089054
2-phenylethyl (4S)-2-methyl-5-oxo-4-pyridin-4-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6969163
benzyl (4S)-4-(3,4-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6967961
benzyl (4S)-2-methyl-5-oxo-4-(4-propan-2-ylphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6981498

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-2-methyl-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The IUPAC name of methyl (4R)-2-methyl-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 6926014) is methyl (4R)-2-methyl-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.
What is the SMILES notation for methyl (4R)-2-methyl-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The canonical SMILES for methyl (4R)-2-methyl-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is COC(=O)C1C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccsc1.
What is the InChIKey of methyl (4R)-2-methyl-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The InChIKey is BEOBWJLVSIYUTG-ARLHGKGLSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-9-13(16(19)20-2)14(10-6-7-21-8-10)15-11(17-9)4-3-5-12(15)18/h6-8,13-14H,3-5H2,1-2H3/t13?,14-/m1/s1.
What are the key properties of methyl (4R)-2-methyl-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
methyl (4R)-2-methyl-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 303.38 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-2-methyl-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 6926014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).