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

C22H22N2OS — CID 71680208

IUPAC1-[5-[1-benzothiophen-3-yl-(5-methyl-1H-pyrrol-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C(c2ccc(C)[nH]2)c2csc3ccccc23)c1C
InChIInChI=1S/C22H22N2OS/c1-12-9-10-18(23-12)21(17-11-26-19-8-6-5-7-16(17)19)22-13(2)20(15(4)25)14(3)24-22/h5-11,21,23-24H,1-4H3
InChIKeyBUFKIOZVCZYOCT-UHFFFAOYSA-N
MW362.50 g/mol
LogP5.87
Rot. Bonds4

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

1-[5-[1-benzothiophen-3-yl-(5-methyl-1H-pyrrol-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone (PubChem CID 71680208) has the molecular formula C22H22N2OS and a molecular weight of 362.50 g/mol. Its IUPAC name is 1-[5-[1-benzothiophen-3-yl-(5-methyl-1H-pyrrol-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-[1-benzothiophen-3-yl-(5-methyl-1H-pyrrol-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
PubChem CID71680208
Molecular FormulaC22H22N2OS
Molecular Weight362.50 g/mol
Exact Mass362.15
IUPAC Name1-[5-[1-benzothiophen-3-yl-(5-methyl-1H-pyrrol-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C(c2ccc(C)[nH]2)c2csc3ccccc23)c1C
InChIInChI=1S/C22H22N2OS/c1-12-9-10-18(23-12)21(17-11-26-19-8-6-5-7-16(17)19)22-13(2)20(15(4)25)14(3)24-22/h5-11,21,23-24H,1-4H3
InChIKeyBUFKIOZVCZYOCT-UHFFFAOYSA-N
XLogP5.87
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.50
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-benzothiophen-3-yl-(5-methyl-1H-pyrrol-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 1-[5-[1-benzothiophen-3-yl-(5-methyl-1H-pyrrol-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone (CID 71680208) is 1-[5-[1-benzothiophen-3-yl-(5-methyl-1H-pyrrol-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[5-[1-benzothiophen-3-yl-(5-methyl-1H-pyrrol-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[5-[1-benzothiophen-3-yl-(5-methyl-1H-pyrrol-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone is CC(=O)c1c(C)[nH]c(C(c2ccc(C)[nH]2)c2csc3ccccc23)c1C.
What is the InChIKey of 1-[5-[1-benzothiophen-3-yl-(5-methyl-1H-pyrrol-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
The InChIKey is BUFKIOZVCZYOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2OS/c1-12-9-10-18(23-12)21(17-11-26-19-8-6-5-7-16(17)19)22-13(2)20(15(4)25)14(3)24-22/h5-11,21,23-24H,1-4H3.
What are the key properties of 1-[5-[1-benzothiophen-3-yl-(5-methyl-1H-pyrrol-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
1-[5-[1-benzothiophen-3-yl-(5-methyl-1H-pyrrol-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone has a molecular weight of 362.50 g/mol, XLogP of 5.87, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[1-benzothiophen-3-yl-(5-methyl-1H-pyrrol-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 71680208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).