6-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-3-(1-benzothiophen-3-yl)-1-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-one

C26H25N3O3S — CID 26222929

IUPAC6-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-3-(1-benzothiophen-3-yl)-1-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-one
SMILESCC(=O)c1[nH]c(C)c(C(=O)N2CCc3c(cc(-c4csc5ccccc45)c(=O)n3C)C2)c1C
InChIInChI=1S/C26H25N3O3S/c1-14-23(15(2)27-24(14)16(3)30)26(32)29-10-9-21-17(12-29)11-19(25(31)28(21)4)20-13-33-22-8-6-5-7-18(20)22/h5-8,11,13,27H,9-10,12H2,1-4H3
InChIKeyFISMVSZBAKZLGU-UHFFFAOYSA-N
MW459.57 g/mol
LogP4.61
Rot. Bonds3

About 6-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-3-(1-benzothiophen-3-yl)-1-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-one

6-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-3-(1-benzothiophen-3-yl)-1-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-one (PubChem CID 26222929) has the molecular formula C26H25N3O3S and a molecular weight of 459.57 g/mol. Its IUPAC name is 6-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-3-(1-benzothiophen-3-yl)-1-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name6-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-3-(1-benzothiophen-3-yl)-1-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-one
PubChem CID26222929
Molecular FormulaC26H25N3O3S
Molecular Weight459.57 g/mol
Exact Mass459.16
IUPAC Name6-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-3-(1-benzothiophen-3-yl)-1-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-one
SMILESCC(=O)c1[nH]c(C)c(C(=O)N2CCc3c(cc(-c4csc5ccccc45)c(=O)n3C)C2)c1C
InChIInChI=1S/C26H25N3O3S/c1-14-23(15(2)27-24(14)16(3)30)26(32)29-10-9-21-17(12-29)11-19(25(31)28(21)4)20-13-33-22-8-6-5-7-18(20)22/h5-8,11,13,27H,9-10,12H2,1-4H3
InChIKeyFISMVSZBAKZLGU-UHFFFAOYSA-N
XLogP4.61
TPSA75.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-3-(1-benzothiophen-3-yl)-1-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-3-(1-benzothiophen-3-yl)-1-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-one?
The IUPAC name of 6-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-3-(1-benzothiophen-3-yl)-1-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-one (CID 26222929) is 6-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-3-(1-benzothiophen-3-yl)-1-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-one.
What is the SMILES notation for 6-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-3-(1-benzothiophen-3-yl)-1-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-one?
The canonical SMILES for 6-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-3-(1-benzothiophen-3-yl)-1-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-one is CC(=O)c1[nH]c(C)c(C(=O)N2CCc3c(cc(-c4csc5ccccc45)c(=O)n3C)C2)c1C.
What is the InChIKey of 6-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-3-(1-benzothiophen-3-yl)-1-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-one?
The InChIKey is FISMVSZBAKZLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3S/c1-14-23(15(2)27-24(14)16(3)30)26(32)29-10-9-21-17(12-29)11-19(25(31)28(21)4)20-13-33-22-8-6-5-7-18(20)22/h5-8,11,13,27H,9-10,12H2,1-4H3.
What are the key properties of 6-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-3-(1-benzothiophen-3-yl)-1-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-one?
6-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-3-(1-benzothiophen-3-yl)-1-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-one has a molecular weight of 459.57 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-3-(1-benzothiophen-3-yl)-1-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-one is sourced from PubChem (CID 26222929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).