N-[(4S)-4-(2,5-dimethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]thiophene-2-carboxamide

C17H17N3O4S — CID 92705426

IUPACN-[(4S)-4-(2,5-dimethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]thiophene-2-carboxamide
SMILESCOc1ccc(OC)c([C@@H]2CC(=O)NC(NC(=O)c3cccs3)=N2)c1
InChIInChI=1S/C17H17N3O4S/c1-23-10-5-6-13(24-2)11(8-10)12-9-15(21)19-17(18-12)20-16(22)14-4-3-7-25-14/h3-8,12H,9H2,1-2H3,(H2,18,19,20,21,22)/t12-/m0/s1
InChIKeyUHCCCHBISAJDHL-LBPRGKRZSA-N
MW359.41 g/mol
LogP2.11
Rot. Bonds4

About N-[(4S)-4-(2,5-dimethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]thiophene-2-carboxamide

N-[(4S)-4-(2,5-dimethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]thiophene-2-carboxamide (PubChem CID 92705426) has the molecular formula C17H17N3O4S and a molecular weight of 359.41 g/mol. Its IUPAC name is N-[(4S)-4-(2,5-dimethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(4S)-4-(2,5-dimethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]thiophene-2-carboxamide
PubChem CID92705426
Molecular FormulaC17H17N3O4S
Molecular Weight359.41 g/mol
Exact Mass359.09
IUPAC NameN-[(4S)-4-(2,5-dimethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]thiophene-2-carboxamide
SMILESCOc1ccc(OC)c([C@@H]2CC(=O)NC(NC(=O)c3cccs3)=N2)c1
InChIInChI=1S/C17H17N3O4S/c1-23-10-5-6-13(24-2)11(8-10)12-9-15(21)19-17(18-12)20-16(22)14-4-3-7-25-14/h3-8,12H,9H2,1-2H3,(H2,18,19,20,21,22)/t12-/m0/s1
InChIKeyUHCCCHBISAJDHL-LBPRGKRZSA-N
XLogP2.11
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6_hydropyridone(1)', 'substructure': 'N/A'}

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Related Compounds

N-[(4R)-4-(2,5-dimethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-3,5-dimethoxybenzamide
CID 92688313
N-[4-(2,5-dimethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-3-(dimethylamino)benzamide
CID 20905488
3-methoxy-N-[6-oxo-4-(2,3,4-trimethoxyphenyl)-4,5-dihydro-1H-pyrimidin-2-yl]benzamide
CID 20905465
N-[(4R)-4-(2-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-3,4-dimethoxybenzamide
CID 92688274
(2R)-2-(2,5-dimethoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-1,2-dihydropyrrol-5-one
CID 7236348
3-chloro-N-[(4R)-4-(2,3-dimethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]benzamide
CID 92655561
N-[(2,4-dimethoxyphenyl)carbamothioyl]thiophene-2-carboxamide
CID 2901650
N-[3-[[2-(2,5-dimethoxyphenyl)acetyl]amino]phenyl]thiophene-2-carboxamide
CID 78839112
[(4R)-4-(2-hydroxy-4-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]cyanamide
CID 92857079
4-ethyl-N-[4-(4-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]benzamide
CID 22426275
N-(4-chloro-3-methoxyphenyl)thiophene-2-carboxamide
CID 107271770
N-(3-chloro-4-methoxyphenyl)thiophene-2-carboxamide
CID 878235

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-4-(2,5-dimethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(4S)-4-(2,5-dimethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]thiophene-2-carboxamide (CID 92705426) is N-[(4S)-4-(2,5-dimethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(4S)-4-(2,5-dimethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(4S)-4-(2,5-dimethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]thiophene-2-carboxamide is COc1ccc(OC)c([C@@H]2CC(=O)NC(NC(=O)c3cccs3)=N2)c1.
What is the InChIKey of N-[(4S)-4-(2,5-dimethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]thiophene-2-carboxamide?
The InChIKey is UHCCCHBISAJDHL-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H17N3O4S/c1-23-10-5-6-13(24-2)11(8-10)12-9-15(21)19-17(18-12)20-16(22)14-4-3-7-25-14/h3-8,12H,9H2,1-2H3,(H2,18,19,20,21,22)/t12-/m0/s1.
What are the key properties of N-[(4S)-4-(2,5-dimethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]thiophene-2-carboxamide?
N-[(4S)-4-(2,5-dimethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]thiophene-2-carboxamide has a molecular weight of 359.41 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-4-(2,5-dimethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 92705426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).