3-chloro-4-fluoro-N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-1-benzothiophene-2-carboxamide

C15H13ClFN3O2S — CID 72837542

IUPAC3-chloro-4-fluoro-N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-1-benzothiophene-2-carboxamide
SMILESCOCc1cc(CNC(=O)c2sc3cccc(F)c3c2Cl)[nH]n1
InChIInChI=1S/C15H13ClFN3O2S/c1-22-7-9-5-8(19-20-9)6-18-15(21)14-13(16)12-10(17)3-2-4-11(12)23-14/h2-5H,6-7H2,1H3,(H,18,21)(H,19,20)
InChIKeyHVEIVPTVZIJFRX-UHFFFAOYSA-N
MW353.81 g/mol
LogP3.49
Rot. Bonds5

About 3-chloro-4-fluoro-N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-1-benzothiophene-2-carboxamide

3-chloro-4-fluoro-N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-1-benzothiophene-2-carboxamide (PubChem CID 72837542) has the molecular formula C15H13ClFN3O2S and a molecular weight of 353.81 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-1-benzothiophene-2-carboxamide
PubChem CID72837542
Molecular FormulaC15H13ClFN3O2S
Molecular Weight353.81 g/mol
Exact Mass353.04
IUPAC Name3-chloro-4-fluoro-N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-1-benzothiophene-2-carboxamide
SMILESCOCc1cc(CNC(=O)c2sc3cccc(F)c3c2Cl)[nH]n1
InChIInChI=1S/C15H13ClFN3O2S/c1-22-7-9-5-8(19-20-9)6-18-15(21)14-13(16)12-10(17)3-2-4-11(12)23-14/h2-5H,6-7H2,1H3,(H,18,21)(H,19,20)
InChIKeyHVEIVPTVZIJFRX-UHFFFAOYSA-N
XLogP3.49
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.81
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-4-fluoro-N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-1-benzothiophene-2-carboxamide (CID 72837542) is 3-chloro-4-fluoro-N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-4-fluoro-N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-1-benzothiophene-2-carboxamide is COCc1cc(CNC(=O)c2sc3cccc(F)c3c2Cl)[nH]n1.
What is the InChIKey of 3-chloro-4-fluoro-N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is HVEIVPTVZIJFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFN3O2S/c1-22-7-9-5-8(19-20-9)6-18-15(21)14-13(16)12-10(17)3-2-4-11(12)23-14/h2-5H,6-7H2,1H3,(H,18,21)(H,19,20).
What are the key properties of 3-chloro-4-fluoro-N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-1-benzothiophene-2-carboxamide?
3-chloro-4-fluoro-N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 353.81 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 72837542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).