5-hydroxy-N-[(3-methylphenyl)methyl]-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide

C17H15N3O3S — CID 135601751

IUPAC5-hydroxy-N-[(3-methylphenyl)methyl]-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide
SMILESCc1cccc(CNC(=O)c2nc(-c3cccs3)[nH]c(=O)c2O)c1
InChIInChI=1S/C17H15N3O3S/c1-10-4-2-5-11(8-10)9-18-16(22)13-14(21)17(23)20-15(19-13)12-6-3-7-24-12/h2-8,21H,9H2,1H3,(H,18,22)(H,19,20,23)
InChIKeyGTEGUHHUOZACRM-UHFFFAOYSA-N
MW341.39 g/mol
LogP2.44
Rot. Bonds4

About 5-hydroxy-N-[(3-methylphenyl)methyl]-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide

5-hydroxy-N-[(3-methylphenyl)methyl]-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide (PubChem CID 135601751) has the molecular formula C17H15N3O3S and a molecular weight of 341.39 g/mol. Its IUPAC name is 5-hydroxy-N-[(3-methylphenyl)methyl]-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-hydroxy-N-[(3-methylphenyl)methyl]-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide
PubChem CID135601751
Molecular FormulaC17H15N3O3S
Molecular Weight341.39 g/mol
Exact Mass341.08
IUPAC Name5-hydroxy-N-[(3-methylphenyl)methyl]-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide
SMILESCc1cccc(CNC(=O)c2nc(-c3cccs3)[nH]c(=O)c2O)c1
InChIInChI=1S/C17H15N3O3S/c1-10-4-2-5-11(8-10)9-18-16(22)13-14(21)17(23)20-15(19-13)12-6-3-7-24-12/h2-8,21H,9H2,1H3,(H,18,22)(H,19,20,23)
InChIKeyGTEGUHHUOZACRM-UHFFFAOYSA-N
XLogP2.44
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-N-[(3-methylphenyl)methyl]-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide?
The IUPAC name of 5-hydroxy-N-[(3-methylphenyl)methyl]-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide (CID 135601751) is 5-hydroxy-N-[(3-methylphenyl)methyl]-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for 5-hydroxy-N-[(3-methylphenyl)methyl]-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide?
The canonical SMILES for 5-hydroxy-N-[(3-methylphenyl)methyl]-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide is Cc1cccc(CNC(=O)c2nc(-c3cccs3)[nH]c(=O)c2O)c1.
What is the InChIKey of 5-hydroxy-N-[(3-methylphenyl)methyl]-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide?
The InChIKey is GTEGUHHUOZACRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3S/c1-10-4-2-5-11(8-10)9-18-16(22)13-14(21)17(23)20-15(19-13)12-6-3-7-24-12/h2-8,21H,9H2,1H3,(H,18,22)(H,19,20,23).
What are the key properties of 5-hydroxy-N-[(3-methylphenyl)methyl]-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide?
5-hydroxy-N-[(3-methylphenyl)methyl]-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide has a molecular weight of 341.39 g/mol, XLogP of 2.44, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-N-[(3-methylphenyl)methyl]-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 135601751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).