4,7-diacetyl-3-methyl-N-quinolin-2-yl-1-benzothiophene-2-carboxamide

C23H18N2O3S — CID 118658261

IUPAC4,7-diacetyl-3-methyl-N-quinolin-2-yl-1-benzothiophene-2-carboxamide
SMILESCC(=O)c1ccc(C(C)=O)c2c(C)c(C(=O)Nc3ccc4ccccc4n3)sc12
InChIInChI=1S/C23H18N2O3S/c1-12-20-16(13(2)26)9-10-17(14(3)27)22(20)29-21(12)23(28)25-19-11-8-15-6-4-5-7-18(15)24-19/h4-11H,1-3H3,(H,24,25,28)
InChIKeyXBGMAGUWIXOHQY-UHFFFAOYSA-N
MW402.48 g/mol
LogP5.42
Rot. Bonds4

About 4,7-diacetyl-3-methyl-N-quinolin-2-yl-1-benzothiophene-2-carboxamide

4,7-diacetyl-3-methyl-N-quinolin-2-yl-1-benzothiophene-2-carboxamide (PubChem CID 118658261) has the molecular formula C23H18N2O3S and a molecular weight of 402.48 g/mol. Its IUPAC name is 4,7-diacetyl-3-methyl-N-quinolin-2-yl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name4,7-diacetyl-3-methyl-N-quinolin-2-yl-1-benzothiophene-2-carboxamide
PubChem CID118658261
Molecular FormulaC23H18N2O3S
Molecular Weight402.48 g/mol
Exact Mass402.10
IUPAC Name4,7-diacetyl-3-methyl-N-quinolin-2-yl-1-benzothiophene-2-carboxamide
SMILESCC(=O)c1ccc(C(C)=O)c2c(C)c(C(=O)Nc3ccc4ccccc4n3)sc12
InChIInChI=1S/C23H18N2O3S/c1-12-20-16(13(2)26)9-10-17(14(3)27)22(20)29-21(12)23(28)25-19-11-8-15-6-4-5-7-18(15)24-19/h4-11H,1-3H3,(H,24,25,28)
InChIKeyXBGMAGUWIXOHQY-UHFFFAOYSA-N
XLogP5.42
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.48
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,7-diacetyl-3-methyl-N-quinolin-2-yl-1-benzothiophene-2-carboxamide?
The IUPAC name of 4,7-diacetyl-3-methyl-N-quinolin-2-yl-1-benzothiophene-2-carboxamide (CID 118658261) is 4,7-diacetyl-3-methyl-N-quinolin-2-yl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 4,7-diacetyl-3-methyl-N-quinolin-2-yl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 4,7-diacetyl-3-methyl-N-quinolin-2-yl-1-benzothiophene-2-carboxamide is CC(=O)c1ccc(C(C)=O)c2c(C)c(C(=O)Nc3ccc4ccccc4n3)sc12.
What is the InChIKey of 4,7-diacetyl-3-methyl-N-quinolin-2-yl-1-benzothiophene-2-carboxamide?
The InChIKey is XBGMAGUWIXOHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O3S/c1-12-20-16(13(2)26)9-10-17(14(3)27)22(20)29-21(12)23(28)25-19-11-8-15-6-4-5-7-18(15)24-19/h4-11H,1-3H3,(H,24,25,28).
What are the key properties of 4,7-diacetyl-3-methyl-N-quinolin-2-yl-1-benzothiophene-2-carboxamide?
4,7-diacetyl-3-methyl-N-quinolin-2-yl-1-benzothiophene-2-carboxamide has a molecular weight of 402.48 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-diacetyl-3-methyl-N-quinolin-2-yl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 118658261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).