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

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

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Related Compounds

CID 122183510
CID 122183510
CID 122183511
CID 122183511
CID 53383655
CID 53383655
CID 53383656
CID 53383656
CID 168293387
CID 168293387
CID 12207875
CID 12207875
CID 8933182
CID 8933182
CID 10914112
CID 10914112
CID 19940135
CID 19940135
CID 71678876
CID 71678876
CID 89752193
CID 89752193
CID 89752200
CID 89752200

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).