N-benzyl-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide

C16H13N3O3S — CID 135602095

IUPACN-benzyl-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide
SMILESO=C(NCc1ccccc1)c1nc(-c2cccs2)[nH]c(=O)c1O
InChIInChI=1S/C16H13N3O3S/c20-13-12(15(21)17-9-10-5-2-1-3-6-10)18-14(19-16(13)22)11-7-4-8-23-11/h1-8,20H,9H2,(H,17,21)(H,18,19,22)
InChIKeyHGXMRTJYNJENOK-UHFFFAOYSA-N
MW327.37 g/mol
LogP2.13
Rot. Bonds4

About N-benzyl-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide

N-benzyl-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide (PubChem CID 135602095) has the molecular formula C16H13N3O3S and a molecular weight of 327.37 g/mol. Its IUPAC name is N-benzyl-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide
PubChem CID135602095
Molecular FormulaC16H13N3O3S
Molecular Weight327.37 g/mol
Exact Mass327.07
IUPAC NameN-benzyl-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide
SMILESO=C(NCc1ccccc1)c1nc(-c2cccs2)[nH]c(=O)c1O
InChIInChI=1S/C16H13N3O3S/c20-13-12(15(21)17-9-10-5-2-1-3-6-10)18-14(19-16(13)22)11-7-4-8-23-11/h1-8,20H,9H2,(H,17,21)(H,18,19,22)
InChIKeyHGXMRTJYNJENOK-UHFFFAOYSA-N
XLogP2.13
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-fluorobenzyl)-5,6-dihydroxy-2-thien-2-ylpyrimidine-4-carboxamide
CID 135520683
N-(benzothiophen-2-ylmethyl)-5,6-dihydroxy-2-(2-thienyl)pyrimidine-4-carboxamide
CID 135601805
N-[(3,4-dichlorophenyl)methyl]-5,6-dihydroxy-2-(2-thienyl)pyrimidine-4-carboxamide
CID 135601908
N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(2-methylthiolan-2-yl)-6-oxopyrimidine-4-carboxamide
CID 58894053
5,6-Dihydroxy-2-(2-thienyl)pyrimidine-4-carboxamide
CID 135446332
5,6-dihydroxy-N-[(1S)-1-phenylethyl]-2-(2-thienyl)pyrimidine-4-carboxamide
CID 135446345
5,6-dihydroxy-N-(o-tolylmethyl)-2-(2-thienyl)pyrimidine-4-carboxamide
CID 135601735
5,6-dihydroxy-N-(m-tolylmethyl)-2-(2-thienyl)pyrimidine-4-carboxamide
CID 135601751
5,6-dihydroxy-N-(p-tolylmethyl)-2-(2-thienyl)pyrimidine-4-carboxamide
CID 135601762
5,6-dihydroxy-N-[(2-phenylphenyl)methyl]-2-(2-thienyl)pyrimidine-4-carboxamide
CID 135601794
5,6-dihydroxy-N-[(3-phenylphenyl)methyl]-2-(2-thienyl)pyrimidine-4-carboxamide
CID 135601798
N-(benzothiophen-3-ylmethyl)-5,6-dihydroxy-2-(2-thienyl)pyrimidine-4-carboxamide
CID 135601806

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide?
The IUPAC name of N-benzyl-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide (CID 135602095) is N-benzyl-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for N-benzyl-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide?
The canonical SMILES for N-benzyl-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide is O=C(NCc1ccccc1)c1nc(-c2cccs2)[nH]c(=O)c1O.
What is the InChIKey of N-benzyl-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide?
The InChIKey is HGXMRTJYNJENOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3S/c20-13-12(15(21)17-9-10-5-2-1-3-6-10)18-14(19-16(13)22)11-7-4-8-23-11/h1-8,20H,9H2,(H,17,21)(H,18,19,22).
What are the key properties of N-benzyl-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide?
N-benzyl-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide has a molecular weight of 327.37 g/mol, XLogP of 2.13, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 135602095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).