3-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid

C24H19FN6O6S — CID 12000986

IUPAC3-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid
SMILESCc1cc(CNC(=O)c2cc(C(=O)NC3CS(=O)(=O)c4cc(C(=O)O)ccc43)n3ncnc3n2)ccc1F
InChIInChI=1S/C24H19FN6O6S/c1-12-6-13(2-5-16(12)25)9-26-21(32)17-8-19(31-24(30-17)27-11-28-31)22(33)29-18-10-38(36,37)20-7-14(23(34)35)3-4-15(18)20/h2-8,11,18H,9-10H2,1H3,(H,26,32)(H,29,33)(H,34,35)
InChIKeyFIUBICDATIJMNM-UHFFFAOYSA-N
MW538.52 g/mol
LogP1.46
Rot. Bonds6

About 3-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid

3-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid (PubChem CID 12000986) has the molecular formula C24H19FN6O6S and a molecular weight of 538.52 g/mol. Its IUPAC name is 3-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid.

Molecular Properties

Compound Name3-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid
PubChem CID12000986
Molecular FormulaC24H19FN6O6S
Molecular Weight538.52 g/mol
Exact Mass538.11
IUPAC Name3-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid
SMILESCc1cc(CNC(=O)c2cc(C(=O)NC3CS(=O)(=O)c4cc(C(=O)O)ccc43)n3ncnc3n2)ccc1F
InChIInChI=1S/C24H19FN6O6S/c1-12-6-13(2-5-16(12)25)9-26-21(32)17-8-19(31-24(30-17)27-11-28-31)22(33)29-18-10-38(36,37)20-7-14(23(34)35)3-4-15(18)20/h2-8,11,18H,9-10H2,1H3,(H,26,32)(H,29,33)(H,34,35)
InChIKeyFIUBICDATIJMNM-UHFFFAOYSA-N
XLogP1.46
TPSA172.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.52
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid?
The IUPAC name of 3-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid (CID 12000986) is 3-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid.
What is the SMILES notation for 3-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid?
The canonical SMILES for 3-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid is Cc1cc(CNC(=O)c2cc(C(=O)NC3CS(=O)(=O)c4cc(C(=O)O)ccc43)n3ncnc3n2)ccc1F.
What is the InChIKey of 3-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid?
The InChIKey is FIUBICDATIJMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN6O6S/c1-12-6-13(2-5-16(12)25)9-26-21(32)17-8-19(31-24(30-17)27-11-28-31)22(33)29-18-10-38(36,37)20-7-14(23(34)35)3-4-15(18)20/h2-8,11,18H,9-10H2,1H3,(H,26,32)(H,29,33)(H,34,35).
What are the key properties of 3-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid?
3-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid has a molecular weight of 538.52 g/mol, XLogP of 1.46, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid is sourced from PubChem (CID 12000986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).