2-[4-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]pyrazol-1-yl]-2-methylpropanoic acid

C18H18FN3O4S — CID 120696380

IUPAC2-[4-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
SMILESCOCc1c(C(=O)Nc2cnn(C(C)(C)C(=O)O)c2)sc2cccc(F)c12
InChIInChI=1S/C18H18FN3O4S/c1-18(2,17(24)25)22-8-10(7-20-22)21-16(23)15-11(9-26-3)14-12(19)5-4-6-13(14)27-15/h4-8H,9H2,1-3H3,(H,21,23)(H,24,25)
InChIKeyNSYXXJXWFAOIRC-UHFFFAOYSA-N
MW391.42 g/mol
LogP3.46
Rot. Bonds6

About 2-[4-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]pyrazol-1-yl]-2-methylpropanoic acid

2-[4-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]pyrazol-1-yl]-2-methylpropanoic acid (PubChem CID 120696380) has the molecular formula C18H18FN3O4S and a molecular weight of 391.42 g/mol. Its IUPAC name is 2-[4-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]pyrazol-1-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
PubChem CID120696380
Molecular FormulaC18H18FN3O4S
Molecular Weight391.42 g/mol
Exact Mass391.10
IUPAC Name2-[4-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
SMILESCOCc1c(C(=O)Nc2cnn(C(C)(C)C(=O)O)c2)sc2cccc(F)c12
InChIInChI=1S/C18H18FN3O4S/c1-18(2,17(24)25)22-8-10(7-20-22)21-16(23)15-11(9-26-3)14-12(19)5-4-6-13(14)27-15/h4-8H,9H2,1-3H3,(H,21,23)(H,24,25)
InChIKeyNSYXXJXWFAOIRC-UHFFFAOYSA-N
XLogP3.46
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]pyrazol-1-yl]-2-methylpropanoic acid with MolForge

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Related Compounds

N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 55533243
N-(3,5-dimethylphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 7668737
N-(3,4-difluorophenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 27667570
4-fluoro-3-(methoxymethyl)-N-(3-methoxyphenyl)-1-benzothiophene-2-carboxamide
CID 27666393
N-(2,6-dimethylphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 16562791
N-(2-amino-2-methylpropyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 119626513
N-(3,4-dimethoxyphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 27667583
N-[6-(diethylamino)-3-pyridinyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 55784125
4-fluoro-3-(methoxymethyl)-N-[4-(1,3-thiazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide
CID 27675941
2-[4-[[2-(methoxymethyl)benzoyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696342
4-fluoro-3-(methoxymethyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1-benzothiophene-2-carboxamide
CID 60599332
N-(2-ethyl-6-methylphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 7668040

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]pyrazol-1-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]pyrazol-1-yl]-2-methylpropanoic acid (CID 120696380) is 2-[4-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]pyrazol-1-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]pyrazol-1-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]pyrazol-1-yl]-2-methylpropanoic acid is COCc1c(C(=O)Nc2cnn(C(C)(C)C(=O)O)c2)sc2cccc(F)c12.
What is the InChIKey of 2-[4-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]pyrazol-1-yl]-2-methylpropanoic acid?
The InChIKey is NSYXXJXWFAOIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O4S/c1-18(2,17(24)25)22-8-10(7-20-22)21-16(23)15-11(9-26-3)14-12(19)5-4-6-13(14)27-15/h4-8H,9H2,1-3H3,(H,21,23)(H,24,25).
What are the key properties of 2-[4-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]pyrazol-1-yl]-2-methylpropanoic acid?
2-[4-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]pyrazol-1-yl]-2-methylpropanoic acid has a molecular weight of 391.42 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]pyrazol-1-yl]-2-methylpropanoic acid is sourced from PubChem (CID 120696380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).