methyl (3S)-3-[(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]-3-thiophen-2-ylpropanoate

C17H15N3O4S — CID 92863564

IUPACmethyl (3S)-3-[(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)C[C@H](NC(=O)c1cnc2ccccn2c1=O)c1cccs1
InChIInChI=1S/C17H15N3O4S/c1-24-15(21)9-12(13-5-4-8-25-13)19-16(22)11-10-18-14-6-2-3-7-20(14)17(11)23/h2-8,10,12H,9H2,1H3,(H,19,22)/t12-/m0/s1
InChIKeyADCBCQUFTBIWMW-LBPRGKRZSA-N
MW357.39 g/mol
LogP1.79
Rot. Bonds5

About methyl (3S)-3-[(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]-3-thiophen-2-ylpropanoate

methyl (3S)-3-[(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]-3-thiophen-2-ylpropanoate (PubChem CID 92863564) has the molecular formula C17H15N3O4S and a molecular weight of 357.39 g/mol. Its IUPAC name is methyl (3S)-3-[(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]-3-thiophen-2-ylpropanoate
PubChem CID92863564
Molecular FormulaC17H15N3O4S
Molecular Weight357.39 g/mol
Exact Mass357.08
IUPAC Namemethyl (3S)-3-[(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)C[C@H](NC(=O)c1cnc2ccccn2c1=O)c1cccs1
InChIInChI=1S/C17H15N3O4S/c1-24-15(21)9-12(13-5-4-8-25-13)19-16(22)11-10-18-14-6-2-3-7-20(14)17(11)23/h2-8,10,12H,9H2,1H3,(H,19,22)/t12-/m0/s1
InChIKeyADCBCQUFTBIWMW-LBPRGKRZSA-N
XLogP1.79
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (3S)-3-[(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]-3-thiophen-2-ylpropanoate with MolForge

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Related Compounds

methyl 3-(4-methylphenyl)-3-[(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]propanoate
CID 42937719
methyl 3-[(2-bromobenzoyl)amino]-3-thiophen-2-ylpropanoate
CID 42937932
N-[(2R)-2-morpholin-4-yl-2-thiophen-2-ylethyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 94173415
methyl 3-[(4-chloropyridine-3-carbonyl)amino]-3-thiophen-2-ylpropanoate
CID 81229017
methyl 3-[(3-chloropyridine-4-carbonyl)amino]-3-thiophen-2-ylpropanoate
CID 66482550
methyl 3-[(2-chlorofuran-3-carbonyl)amino]-3-thiophen-2-ylpropanoate
CID 106686047
(2S,3R)-3-hydroxy-2-[(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]butanoic acid
CID 104964893
N-(2-methylpropoxy)-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 115410125
4-oxo-N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)propyl]pyrido[1,2-a]pyrimidine-3-carboxamide
CID 94812869
N-[(3-methylthiophen-2-yl)methyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 134059639
4-oxo-N-[1-(1H-pyrazol-4-yl)ethyl]pyrido[1,2-a]pyrimidine-3-carboxamide
CID 103856081
N-(4-methyl-1,3-thiazol-2-yl)-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 3237844

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]-3-thiophen-2-ylpropanoate?
The IUPAC name of methyl (3S)-3-[(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]-3-thiophen-2-ylpropanoate (CID 92863564) is methyl (3S)-3-[(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]-3-thiophen-2-ylpropanoate.
What is the SMILES notation for methyl (3S)-3-[(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]-3-thiophen-2-ylpropanoate?
The canonical SMILES for methyl (3S)-3-[(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]-3-thiophen-2-ylpropanoate is COC(=O)C[C@H](NC(=O)c1cnc2ccccn2c1=O)c1cccs1.
What is the InChIKey of methyl (3S)-3-[(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]-3-thiophen-2-ylpropanoate?
The InChIKey is ADCBCQUFTBIWMW-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H15N3O4S/c1-24-15(21)9-12(13-5-4-8-25-13)19-16(22)11-10-18-14-6-2-3-7-20(14)17(11)23/h2-8,10,12H,9H2,1H3,(H,19,22)/t12-/m0/s1.
What are the key properties of methyl (3S)-3-[(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]-3-thiophen-2-ylpropanoate?
methyl (3S)-3-[(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]-3-thiophen-2-ylpropanoate has a molecular weight of 357.39 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 92863564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).