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

C23H19FN4O6S — CID 58686560

IUPAC3-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-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)ncn2)ccc1F
InChIInChI=1S/C23H19FN4O6S/c1-12-6-13(2-5-16(12)24)9-25-21(29)17-8-18(27-11-26-17)22(30)28-19-10-35(33,34)20-7-14(23(31)32)3-4-15(19)20/h2-8,11,19H,9-10H2,1H3,(H,25,29)(H,28,30)(H,31,32)
InChIKeyCPWQOTIVCBKXKQ-UHFFFAOYSA-N
MW498.49 g/mol
LogP1.81
Rot. Bonds6

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

3-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid (PubChem CID 58686560) has the molecular formula C23H19FN4O6S and a molecular weight of 498.49 g/mol. Its IUPAC name is 3-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid.

Molecular Properties

Compound Name3-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid
PubChem CID58686560
Molecular FormulaC23H19FN4O6S
Molecular Weight498.49 g/mol
Exact Mass498.10
IUPAC Name3-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-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)ncn2)ccc1F
InChIInChI=1S/C23H19FN4O6S/c1-12-6-13(2-5-16(12)24)9-25-21(29)17-8-18(27-11-26-17)22(30)28-19-10-35(33,34)20-7-14(23(31)32)3-4-15(19)20/h2-8,11,19H,9-10H2,1H3,(H,25,29)(H,28,30)(H,31,32)
InChIKeyCPWQOTIVCBKXKQ-UHFFFAOYSA-N
XLogP1.81
TPSA155.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.49
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid?
The IUPAC name of 3-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid (CID 58686560) is 3-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid.
What is the SMILES notation for 3-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid?
The canonical SMILES for 3-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-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)ncn2)ccc1F.
What is the InChIKey of 3-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid?
The InChIKey is CPWQOTIVCBKXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O6S/c1-12-6-13(2-5-16(12)24)9-25-21(29)17-8-18(27-11-26-17)22(30)28-19-10-35(33,34)20-7-14(23(31)32)3-4-15(19)20/h2-8,11,19H,9-10H2,1H3,(H,25,29)(H,28,30)(H,31,32).
What are the key properties of 3-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid?
3-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid has a molecular weight of 498.49 g/mol, XLogP of 1.81, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid is sourced from PubChem (CID 58686560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).