2-[acetyl-[(2-fluorophenyl)methyl]amino]-6-hydroxy-N-methyl-1-benzothiophene-3-carboxamide

C19H17FN2O3S — CID 162345821

IUPAC2-[acetyl-[(2-fluorophenyl)methyl]amino]-6-hydroxy-N-methyl-1-benzothiophene-3-carboxamide
SMILESCNC(=O)c1c(N(Cc2ccccc2F)C(C)=O)sc2cc(O)ccc12
InChIInChI=1S/C19H17FN2O3S/c1-11(23)22(10-12-5-3-4-6-15(12)20)19-17(18(25)21-2)14-8-7-13(24)9-16(14)26-19/h3-9,24H,10H2,1-2H3,(H,21,25)
InChIKeyOOAIYZRVPZXXLG-UHFFFAOYSA-N
MW372.42 g/mol
LogP3.66
Rot. Bonds4

About 2-[acetyl-[(2-fluorophenyl)methyl]amino]-6-hydroxy-N-methyl-1-benzothiophene-3-carboxamide

2-[acetyl-[(2-fluorophenyl)methyl]amino]-6-hydroxy-N-methyl-1-benzothiophene-3-carboxamide (PubChem CID 162345821) has the molecular formula C19H17FN2O3S and a molecular weight of 372.42 g/mol. Its IUPAC name is 2-[acetyl-[(2-fluorophenyl)methyl]amino]-6-hydroxy-N-methyl-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[acetyl-[(2-fluorophenyl)methyl]amino]-6-hydroxy-N-methyl-1-benzothiophene-3-carboxamide
PubChem CID162345821
Molecular FormulaC19H17FN2O3S
Molecular Weight372.42 g/mol
Exact Mass372.09
IUPAC Name2-[acetyl-[(2-fluorophenyl)methyl]amino]-6-hydroxy-N-methyl-1-benzothiophene-3-carboxamide
SMILESCNC(=O)c1c(N(Cc2ccccc2F)C(C)=O)sc2cc(O)ccc12
InChIInChI=1S/C19H17FN2O3S/c1-11(23)22(10-12-5-3-4-6-15(12)20)19-17(18(25)21-2)14-8-7-13(24)9-16(14)26-19/h3-9,24H,10H2,1-2H3,(H,21,25)
InChIKeyOOAIYZRVPZXXLG-UHFFFAOYSA-N
XLogP3.66
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[acetyl-[(2-fluorophenyl)methyl]amino]-6-hydroxy-N-methyl-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[acetyl-[(2-fluorophenyl)methyl]amino]-6-hydroxy-N-methyl-1-benzothiophene-3-carboxamide (CID 162345821) is 2-[acetyl-[(2-fluorophenyl)methyl]amino]-6-hydroxy-N-methyl-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[acetyl-[(2-fluorophenyl)methyl]amino]-6-hydroxy-N-methyl-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[acetyl-[(2-fluorophenyl)methyl]amino]-6-hydroxy-N-methyl-1-benzothiophene-3-carboxamide is CNC(=O)c1c(N(Cc2ccccc2F)C(C)=O)sc2cc(O)ccc12.
What is the InChIKey of 2-[acetyl-[(2-fluorophenyl)methyl]amino]-6-hydroxy-N-methyl-1-benzothiophene-3-carboxamide?
The InChIKey is OOAIYZRVPZXXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O3S/c1-11(23)22(10-12-5-3-4-6-15(12)20)19-17(18(25)21-2)14-8-7-13(24)9-16(14)26-19/h3-9,24H,10H2,1-2H3,(H,21,25).
What are the key properties of 2-[acetyl-[(2-fluorophenyl)methyl]amino]-6-hydroxy-N-methyl-1-benzothiophene-3-carboxamide?
2-[acetyl-[(2-fluorophenyl)methyl]amino]-6-hydroxy-N-methyl-1-benzothiophene-3-carboxamide has a molecular weight of 372.42 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl-[(2-fluorophenyl)methyl]amino]-6-hydroxy-N-methyl-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 162345821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).