2-[acetyl-[(2-fluorophenyl)methyl]amino]-7-[(dimethylamino)methyl]-6-hydroxy-N-methyl-1-benzothiophene-3-carboxamide

C22H24FN3O3S — CID 164875522

IUPAC2-[acetyl-[(2-fluorophenyl)methyl]amino]-7-[(dimethylamino)methyl]-6-hydroxy-N-methyl-1-benzothiophene-3-carboxamide
SMILESCNC(=O)c1c(N(Cc2ccccc2F)C(C)=O)sc2c(CN(C)C)c(O)ccc12
InChIInChI=1S/C22H24FN3O3S/c1-13(27)26(11-14-7-5-6-8-17(14)23)22-19(21(29)24-2)15-9-10-18(28)16(12-25(3)4)20(15)30-22/h5-10,28H,11-12H2,1-4H3,(H,24,29)
InChIKeyJLLVCHDRCCDYIA-UHFFFAOYSA-N
MW429.52 g/mol
LogP3.72
Rot. Bonds6

About 2-[acetyl-[(2-fluorophenyl)methyl]amino]-7-[(dimethylamino)methyl]-6-hydroxy-N-methyl-1-benzothiophene-3-carboxamide

2-[acetyl-[(2-fluorophenyl)methyl]amino]-7-[(dimethylamino)methyl]-6-hydroxy-N-methyl-1-benzothiophene-3-carboxamide (PubChem CID 164875522) has the molecular formula C22H24FN3O3S and a molecular weight of 429.52 g/mol. Its IUPAC name is 2-[acetyl-[(2-fluorophenyl)methyl]amino]-7-[(dimethylamino)methyl]-6-hydroxy-N-methyl-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[acetyl-[(2-fluorophenyl)methyl]amino]-7-[(dimethylamino)methyl]-6-hydroxy-N-methyl-1-benzothiophene-3-carboxamide
PubChem CID164875522
Molecular FormulaC22H24FN3O3S
Molecular Weight429.52 g/mol
Exact Mass429.15
IUPAC Name2-[acetyl-[(2-fluorophenyl)methyl]amino]-7-[(dimethylamino)methyl]-6-hydroxy-N-methyl-1-benzothiophene-3-carboxamide
SMILESCNC(=O)c1c(N(Cc2ccccc2F)C(C)=O)sc2c(CN(C)C)c(O)ccc12
InChIInChI=1S/C22H24FN3O3S/c1-13(27)26(11-14-7-5-6-8-17(14)23)22-19(21(29)24-2)15-9-10-18(28)16(12-25(3)4)20(15)30-22/h5-10,28H,11-12H2,1-4H3,(H,24,29)
InChIKeyJLLVCHDRCCDYIA-UHFFFAOYSA-N
XLogP3.72
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[acetyl-[(2-fluorophenyl)methyl]amino]-7-[(dimethylamino)methyl]-6-hydroxy-N-methyl-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[acetyl-[(2-fluorophenyl)methyl]amino]-7-[(dimethylamino)methyl]-6-hydroxy-N-methyl-1-benzothiophene-3-carboxamide (CID 164875522) is 2-[acetyl-[(2-fluorophenyl)methyl]amino]-7-[(dimethylamino)methyl]-6-hydroxy-N-methyl-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[acetyl-[(2-fluorophenyl)methyl]amino]-7-[(dimethylamino)methyl]-6-hydroxy-N-methyl-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[acetyl-[(2-fluorophenyl)methyl]amino]-7-[(dimethylamino)methyl]-6-hydroxy-N-methyl-1-benzothiophene-3-carboxamide is CNC(=O)c1c(N(Cc2ccccc2F)C(C)=O)sc2c(CN(C)C)c(O)ccc12.
What is the InChIKey of 2-[acetyl-[(2-fluorophenyl)methyl]amino]-7-[(dimethylamino)methyl]-6-hydroxy-N-methyl-1-benzothiophene-3-carboxamide?
The InChIKey is JLLVCHDRCCDYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O3S/c1-13(27)26(11-14-7-5-6-8-17(14)23)22-19(21(29)24-2)15-9-10-18(28)16(12-25(3)4)20(15)30-22/h5-10,28H,11-12H2,1-4H3,(H,24,29).
What are the key properties of 2-[acetyl-[(2-fluorophenyl)methyl]amino]-7-[(dimethylamino)methyl]-6-hydroxy-N-methyl-1-benzothiophene-3-carboxamide?
2-[acetyl-[(2-fluorophenyl)methyl]amino]-7-[(dimethylamino)methyl]-6-hydroxy-N-methyl-1-benzothiophene-3-carboxamide has a molecular weight of 429.52 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl-[(2-fluorophenyl)methyl]amino]-7-[(dimethylamino)methyl]-6-hydroxy-N-methyl-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 164875522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).