1-[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzothiophen-3-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone

C25H26N2O2S — CID 71661979

IUPAC1-[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzothiophen-3-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C(c2[nH]c(C)c(C(C)=O)c2C)c2csc3ccccc23)c1C
InChIInChI=1S/C25H26N2O2S/c1-12-21(16(5)28)14(3)26-24(12)23(19-11-30-20-10-8-7-9-18(19)20)25-13(2)22(17(6)29)15(4)27-25/h7-11,23,26-27H,1-6H3
InChIKeyJALHLJFBICBUFY-UHFFFAOYSA-N
MW418.56 g/mol
LogP6.38
Rot. Bonds5

About 1-[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzothiophen-3-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone

1-[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzothiophen-3-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone (PubChem CID 71661979) has the molecular formula C25H26N2O2S and a molecular weight of 418.56 g/mol. Its IUPAC name is 1-[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzothiophen-3-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzothiophen-3-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
PubChem CID71661979
Molecular FormulaC25H26N2O2S
Molecular Weight418.56 g/mol
Exact Mass418.17
IUPAC Name1-[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzothiophen-3-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C(c2[nH]c(C)c(C(C)=O)c2C)c2csc3ccccc23)c1C
InChIInChI=1S/C25H26N2O2S/c1-12-21(16(5)28)14(3)26-24(12)23(19-11-30-20-10-8-7-9-18(19)20)25-13(2)22(17(6)29)15(4)27-25/h7-11,23,26-27H,1-6H3
InChIKeyJALHLJFBICBUFY-UHFFFAOYSA-N
XLogP6.38
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.56
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzothiophen-3-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 1-[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzothiophen-3-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone (CID 71661979) is 1-[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzothiophen-3-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzothiophen-3-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzothiophen-3-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone is CC(=O)c1c(C)[nH]c(C(c2[nH]c(C)c(C(C)=O)c2C)c2csc3ccccc23)c1C.
What is the InChIKey of 1-[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzothiophen-3-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
The InChIKey is JALHLJFBICBUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O2S/c1-12-21(16(5)28)14(3)26-24(12)23(19-11-30-20-10-8-7-9-18(19)20)25-13(2)22(17(6)29)15(4)27-25/h7-11,23,26-27H,1-6H3.
What are the key properties of 1-[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzothiophen-3-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
1-[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzothiophen-3-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone has a molecular weight of 418.56 g/mol, XLogP of 6.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzothiophen-3-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 71661979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).