4-[(5-isocyano-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)amino]benzoic acid

C16H10N4O3S — CID 162494500

IUPAC4-[(5-isocyano-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)amino]benzoic acid
SMILES[C-]#[N+]c1c(-c2cccs2)nc(Nc2ccc(C(=O)O)cc2)[nH]c1=O
InChIInChI=1S/C16H10N4O3S/c1-17-13-12(11-3-2-8-24-11)19-16(20-14(13)21)18-10-6-4-9(5-7-10)15(22)23/h2-8H,(H,22,23)(H2,18,19,20,21)
InChIKeyDXDVPYVDHJTLIY-UHFFFAOYSA-N
MW338.35 g/mol
LogP3.49
Rot. Bonds4

About 4-[(5-isocyano-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)amino]benzoic acid

4-[(5-isocyano-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)amino]benzoic acid (PubChem CID 162494500) has the molecular formula C16H10N4O3S and a molecular weight of 338.35 g/mol. Its IUPAC name is 4-[(5-isocyano-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(5-isocyano-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)amino]benzoic acid
PubChem CID162494500
Molecular FormulaC16H10N4O3S
Molecular Weight338.35 g/mol
Exact Mass338.05
IUPAC Name4-[(5-isocyano-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)amino]benzoic acid
SMILES[C-]#[N+]c1c(-c2cccs2)nc(Nc2ccc(C(=O)O)cc2)[nH]c1=O
InChIInChI=1S/C16H10N4O3S/c1-17-13-12(11-3-2-8-24-11)19-16(20-14(13)21)18-10-6-4-9(5-7-10)15(22)23/h2-8H,(H,22,23)(H2,18,19,20,21)
InChIKeyDXDVPYVDHJTLIY-UHFFFAOYSA-N
XLogP3.49
TPSA99.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 4-[(5-isocyano-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)amino]benzoic acid with MolForge

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Related Compounds

N-[4-[(5-oxo-6-thiophen-2-yl-4H-1,2,4-triazin-3-yl)amino]phenyl]acetamide
CID 136778844
4-[(5-thiophen-2-ylpyrimidin-2-yl)amino]benzoic acid
CID 11580239
2-oxo-3-thiophen-2-yl-1H-quinoxaline-6-carboxylic acid
CID 21083646
3-(4-phenoxyanilino)-6-thiophen-2-yl-4H-1,2,4-triazin-5-one
CID 136779061
6-oxo-4-thiophen-2-yl-2-[4-(1H-1,2,4-triazol-5-yl)anilino]-1H-pyrimidine-5-carbonitrile
CID 163735898
4-(1H-benzimidazol-2-ylamino)benzoic acid
CID 10332480
N-[4-[2-(4-chloroanilino)-5-methyl-6-oxo-1H-pyrimidin-4-yl]phenyl]-2-oxo-2-thiophen-2-ylacetamide
CID 142008235
4-(4-thiophen-2-ylphenyl)benzoic acid
CID 53472759
4-(1H-benzimidazol-2-ylamino)benzoic acid;bromomethane
CID 159345734
3-[4-(ethylsulfanylmethyl)anilino]-6-thiophen-2-yl-4H-1,2,4-triazin-5-one
CID 136683742
3-hydrazinyl-6-thiophen-2-yl-4H-1,2,4-triazin-5-one
CID 135843306
4-[(3-isocyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanylmethyl]benzoic acid
CID 158223355

Frequently Asked Questions

What is the IUPAC name of 4-[(5-isocyano-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)amino]benzoic acid?
The IUPAC name of 4-[(5-isocyano-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)amino]benzoic acid (CID 162494500) is 4-[(5-isocyano-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)amino]benzoic acid.
What is the SMILES notation for 4-[(5-isocyano-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)amino]benzoic acid?
The canonical SMILES for 4-[(5-isocyano-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)amino]benzoic acid is [C-]#[N+]c1c(-c2cccs2)nc(Nc2ccc(C(=O)O)cc2)[nH]c1=O.
What is the InChIKey of 4-[(5-isocyano-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)amino]benzoic acid?
The InChIKey is DXDVPYVDHJTLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N4O3S/c1-17-13-12(11-3-2-8-24-11)19-16(20-14(13)21)18-10-6-4-9(5-7-10)15(22)23/h2-8H,(H,22,23)(H2,18,19,20,21).
What are the key properties of 4-[(5-isocyano-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)amino]benzoic acid?
4-[(5-isocyano-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)amino]benzoic acid has a molecular weight of 338.35 g/mol, XLogP of 3.49, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-isocyano-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)amino]benzoic acid is sourced from PubChem (CID 162494500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).