4-[[2-[(4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid

C14H15N3O4S — CID 4081638

IUPAC4-[[2-[(4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid
SMILESCC1CC(=O)NC(SCC(=O)Nc2ccc(C(=O)O)cc2)=N1
InChIInChI=1S/C14H15N3O4S/c1-8-6-11(18)17-14(15-8)22-7-12(19)16-10-4-2-9(3-5-10)13(20)21/h2-5,8H,6-7H2,1H3,(H,16,19)(H,20,21)(H,15,17,18)
InChIKeyMOLJWEWLMANYSN-UHFFFAOYSA-N
MW321.36 g/mol
LogP1.32
Rot. Bonds4

About 4-[[2-[(4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid

4-[[2-[(4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid (PubChem CID 4081638) has the molecular formula C14H15N3O4S and a molecular weight of 321.36 g/mol. Its IUPAC name is 4-[[2-[(4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid
PubChem CID4081638
Molecular FormulaC14H15N3O4S
Molecular Weight321.36 g/mol
Exact Mass321.08
IUPAC Name4-[[2-[(4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid
SMILESCC1CC(=O)NC(SCC(=O)Nc2ccc(C(=O)O)cc2)=N1
InChIInChI=1S/C14H15N3O4S/c1-8-6-11(18)17-14(15-8)22-7-12(19)16-10-4-2-9(3-5-10)13(20)21/h2-5,8H,6-7H2,1H3,(H,16,19)(H,20,21)(H,15,17,18)
InChIKeyMOLJWEWLMANYSN-UHFFFAOYSA-N
XLogP1.32
TPSA107.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[2-[(4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]sulfanyl]-N-phenylacetamide
CID 40571674
(4R)-4-methyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4,5-dihydro-1H-pyrimidin-6-one
CID 40640677
N-[3-(dimethylamino)propyl]-2-[(4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 4065657
N-naphthalen-2-yl-2-[[(4S)-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 6554448
4-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]benzoic acid
CID 47094711
S-[(4S)-4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl] 4-fluorobenzenecarbothioate
CID 40646046
S-[(4S)-4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl] 2-phenylethanethioate
CID 40642590
4-[[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetyl]amino]benzoic acid
CID 1133694
4-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid
CID 135496624
4-[[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid
CID 126176124
2-[[5-acetyl-6-methyl-4-(4-methylphenyl)-1,4-dihydropyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 122198611
6-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 46262434

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[(4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid (CID 4081638) is 4-[[2-[(4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[(4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[(4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid is CC1CC(=O)NC(SCC(=O)Nc2ccc(C(=O)O)cc2)=N1.
What is the InChIKey of 4-[[2-[(4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid?
The InChIKey is MOLJWEWLMANYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4S/c1-8-6-11(18)17-14(15-8)22-7-12(19)16-10-4-2-9(3-5-10)13(20)21/h2-5,8H,6-7H2,1H3,(H,16,19)(H,20,21)(H,15,17,18).
What are the key properties of 4-[[2-[(4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid?
4-[[2-[(4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid has a molecular weight of 321.36 g/mol, XLogP of 1.32, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 4081638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).