3-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1-methylpyrazolo[4,5-d]pyrimidin-3-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid

C23H18ClFN6O5S — CID 91145081

IUPAC3-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1-methylpyrazolo[4,5-d]pyrimidin-3-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid
SMILESCn1nc(NC2CS(=O)(=O)c3cc(C(=O)O)ccc32)c2ncnc(C(=O)NCc3ccc(F)c(Cl)c3)c21
InChIInChI=1S/C23H18ClFN6O5S/c1-31-20-18(27-10-28-19(20)22(32)26-8-11-2-5-15(25)14(24)6-11)21(30-31)29-16-9-37(35,36)17-7-12(23(33)34)3-4-13(16)17/h2-7,10,16H,8-9H2,1H3,(H,26,32)(H,29,30)(H,33,34)
InChIKeyRLXWSDOJBYACFS-UHFFFAOYSA-N
MW544.95 g/mol
LogP2.72
Rot. Bonds6

About 3-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1-methylpyrazolo[4,5-d]pyrimidin-3-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid

3-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1-methylpyrazolo[4,5-d]pyrimidin-3-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid (PubChem CID 91145081) has the molecular formula C23H18ClFN6O5S and a molecular weight of 544.95 g/mol. Its IUPAC name is 3-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1-methylpyrazolo[4,5-d]pyrimidin-3-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid.

Molecular Properties

Compound Name3-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1-methylpyrazolo[4,5-d]pyrimidin-3-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid
PubChem CID91145081
Molecular FormulaC23H18ClFN6O5S
Molecular Weight544.95 g/mol
Exact Mass544.07
IUPAC Name3-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1-methylpyrazolo[4,5-d]pyrimidin-3-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid
SMILESCn1nc(NC2CS(=O)(=O)c3cc(C(=O)O)ccc32)c2ncnc(C(=O)NCc3ccc(F)c(Cl)c3)c21
InChIInChI=1S/C23H18ClFN6O5S/c1-31-20-18(27-10-28-19(20)22(32)26-8-11-2-5-15(25)14(24)6-11)21(30-31)29-16-9-37(35,36)17-7-12(23(33)34)3-4-13(16)17/h2-7,10,16H,8-9H2,1H3,(H,26,32)(H,29,30)(H,33,34)
InChIKeyRLXWSDOJBYACFS-UHFFFAOYSA-N
XLogP2.72
TPSA156.17 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.95
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1-methylpyrazolo[4,5-d]pyrimidin-3-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid with MolForge

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Related Compounds

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
4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]benzoic acid
CID 12002046
5-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]thiophene-2-carboxylic acid
CID 59460591
Methyl 3-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylate
CID 59461070
3-[(6-acetyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)amino]-N-[(4-fluoro-3-methylphenyl)methyl]-2-methylpyrazolo[4,3-d]pyrimidine-7-carboxamide
CID 59461326
3-[[5-[(3-Chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid
CID 59461580
4-[[[7-[(3-Chloro-4-fluorophenyl)methylcarbamoyl]-1-methylpyrazolo[4,5-d]pyrimidin-3-yl]amino]methyl]benzoic acid
CID 59461864
(1S)-1-[[3-[(3-chloro-4-fluorophenyl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 59462696
4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]-2-methylbenzoic acid
CID 59462916
4-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]carbamoyl]benzoic acid
CID 59462957
3-[[7-[(4-Fluoro-3-methylphenyl)methylcarbamoyl]-2-methylpyrazolo[4,3-d]pyrimidin-3-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid
CID 71172846
(1S)-1-[[3-[(3-chloro-4-fluorobenzoyl)amino]-1-methylpyrazolo[4,5-d]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 90883597

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1-methylpyrazolo[4,5-d]pyrimidin-3-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid?
The IUPAC name of 3-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1-methylpyrazolo[4,5-d]pyrimidin-3-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid (CID 91145081) is 3-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1-methylpyrazolo[4,5-d]pyrimidin-3-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid.
What is the SMILES notation for 3-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1-methylpyrazolo[4,5-d]pyrimidin-3-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid?
The canonical SMILES for 3-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1-methylpyrazolo[4,5-d]pyrimidin-3-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid is Cn1nc(NC2CS(=O)(=O)c3cc(C(=O)O)ccc32)c2ncnc(C(=O)NCc3ccc(F)c(Cl)c3)c21.
What is the InChIKey of 3-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1-methylpyrazolo[4,5-d]pyrimidin-3-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid?
The InChIKey is RLXWSDOJBYACFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN6O5S/c1-31-20-18(27-10-28-19(20)22(32)26-8-11-2-5-15(25)14(24)6-11)21(30-31)29-16-9-37(35,36)17-7-12(23(33)34)3-4-13(16)17/h2-7,10,16H,8-9H2,1H3,(H,26,32)(H,29,30)(H,33,34).
What are the key properties of 3-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1-methylpyrazolo[4,5-d]pyrimidin-3-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid?
3-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1-methylpyrazolo[4,5-d]pyrimidin-3-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid has a molecular weight of 544.95 g/mol, XLogP of 2.72, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1-methylpyrazolo[4,5-d]pyrimidin-3-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid is sourced from PubChem (CID 91145081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).