methyl (3R)-3-amino-5-[(4-chlorophenyl)methyl]-4-oxo-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxylate

C17H17ClN2O3S — CID 175156610

IUPACmethyl (3R)-3-amino-5-[(4-chlorophenyl)methyl]-4-oxo-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxylate
SMILESCOC(=O)C1=CN(Cc2ccc(Cl)cc2)C2C(=O)[C@@H](N)CSC2=C1
InChIInChI=1S/C17H17ClN2O3S/c1-23-17(22)11-6-14-15(16(21)13(19)9-24-14)20(8-11)7-10-2-4-12(18)5-3-10/h2-6,8,13,15H,7,9,19H2,1H3/t13-,15?/m0/s1
InChIKeyUMQOFUAHMKJOPU-CFMCSPIPSA-N
MW364.85 g/mol
LogP2.11
Rot. Bonds3

About methyl (3R)-3-amino-5-[(4-chlorophenyl)methyl]-4-oxo-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxylate

methyl (3R)-3-amino-5-[(4-chlorophenyl)methyl]-4-oxo-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxylate (PubChem CID 175156610) has the molecular formula C17H17ClN2O3S and a molecular weight of 364.85 g/mol. Its IUPAC name is methyl (3R)-3-amino-5-[(4-chlorophenyl)methyl]-4-oxo-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-3-amino-5-[(4-chlorophenyl)methyl]-4-oxo-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxylate
PubChem CID175156610
Molecular FormulaC17H17ClN2O3S
Molecular Weight364.85 g/mol
Exact Mass364.06
IUPAC Namemethyl (3R)-3-amino-5-[(4-chlorophenyl)methyl]-4-oxo-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxylate
SMILESCOC(=O)C1=CN(Cc2ccc(Cl)cc2)C2C(=O)[C@@H](N)CSC2=C1
InChIInChI=1S/C17H17ClN2O3S/c1-23-17(22)11-6-14-15(16(21)13(19)9-24-14)20(8-11)7-10-2-4-12(18)5-3-10/h2-6,8,13,15H,7,9,19H2,1H3/t13-,15?/m0/s1
InChIKeyUMQOFUAHMKJOPU-CFMCSPIPSA-N
XLogP2.11
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.85
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-3-amino-5-[(4-chlorophenyl)methyl]-4-oxo-N-propan-2-yl-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxamide
CID 157430537
(3R)-3-amino-N-ethyl-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxamide;hydrochloride
CID 175164947
(2R,3R)-5-[(4-chlorophenyl)methyl]-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxylic acid
CID 175153983
(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-N-[(4-fluorophenyl)methyl]-4-oxo-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxamide;hydrochloride
CID 175156140
(3R)-3-amino-N-benzyl-8-fluoro-5-[(4-fluorophenyl)methyl]-4-oxo-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxamide
CID 175360147
methyl 3-[(4-chlorophenyl)methyl]-2-oxocyclohexane-1-carboxylate
CID 54291648
dimethyl 1-[2-(4-chlorophenyl)ethyl]-4-(5-methylthiophen-2-yl)-4H-pyridine-3,5-dicarboxylate
CID 1307447
dimethyl 1-[(4-chlorophenyl)methyl]-4-phenyl-4H-pyridine-3,5-dicarboxylate
CID 175446612
methyl (3R)-1-[(4-chlorophenyl)methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3,4-dihydropyrido[3,4-b][1,4]thiazepine-8-carboxylate
CID 159576740
methyl (2S)-3-(4-chlorophenyl)-2-methylpropanoate
CID 40999700
methyl 4-(4-chlorophenyl)-3-hydroxy-3-methyl-2-propan-2-ylbutanoate
CID 114081535
dimethyl 4-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-4H-pyridine-3,5-dicarboxylate
CID 4170111

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-amino-5-[(4-chlorophenyl)methyl]-4-oxo-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxylate?
The IUPAC name of methyl (3R)-3-amino-5-[(4-chlorophenyl)methyl]-4-oxo-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxylate (CID 175156610) is methyl (3R)-3-amino-5-[(4-chlorophenyl)methyl]-4-oxo-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxylate.
What is the SMILES notation for methyl (3R)-3-amino-5-[(4-chlorophenyl)methyl]-4-oxo-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxylate?
The canonical SMILES for methyl (3R)-3-amino-5-[(4-chlorophenyl)methyl]-4-oxo-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxylate is COC(=O)C1=CN(Cc2ccc(Cl)cc2)C2C(=O)[C@@H](N)CSC2=C1.
What is the InChIKey of methyl (3R)-3-amino-5-[(4-chlorophenyl)methyl]-4-oxo-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxylate?
The InChIKey is UMQOFUAHMKJOPU-CFMCSPIPSA-N. The full InChI is InChI=1S/C17H17ClN2O3S/c1-23-17(22)11-6-14-15(16(21)13(19)9-24-14)20(8-11)7-10-2-4-12(18)5-3-10/h2-6,8,13,15H,7,9,19H2,1H3/t13-,15?/m0/s1.
What are the key properties of methyl (3R)-3-amino-5-[(4-chlorophenyl)methyl]-4-oxo-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxylate?
methyl (3R)-3-amino-5-[(4-chlorophenyl)methyl]-4-oxo-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxylate has a molecular weight of 364.85 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-amino-5-[(4-chlorophenyl)methyl]-4-oxo-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxylate is sourced from PubChem (CID 175156610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).