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

C36H35N3O2S — CID 71679041

IUPAC1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzothiophen-2-yl)methyl]-1H-pyrrol-2-yl]-phenylmethyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C(c2ccccc2)c2ccc(C(c3cc4ccccc4s3)c3[nH]c(C)c(C(C)=O)c3C)[nH]2)c1C
InChIInChI=1S/C36H35N3O2S/c1-19-31(23(5)40)21(3)37-35(19)33(25-12-8-7-9-13-25)27-16-17-28(39-27)34(30-18-26-14-10-11-15-29(26)42-30)36-20(2)32(24(6)41)22(4)38-36/h7-18,33-34,37-39H,1-6H3
InChIKeyJPEBYYWMTHKTBC-UHFFFAOYSA-N
MW573.76 g/mol
LogP8.88
Rot. Bonds8

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

1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzothiophen-2-yl)methyl]-1H-pyrrol-2-yl]-phenylmethyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone (PubChem CID 71679041) has the molecular formula C36H35N3O2S and a molecular weight of 573.76 g/mol. Its IUPAC name is 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzothiophen-2-yl)methyl]-1H-pyrrol-2-yl]-phenylmethyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzothiophen-2-yl)methyl]-1H-pyrrol-2-yl]-phenylmethyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
PubChem CID71679041
Molecular FormulaC36H35N3O2S
Molecular Weight573.76 g/mol
Exact Mass573.24
IUPAC Name1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzothiophen-2-yl)methyl]-1H-pyrrol-2-yl]-phenylmethyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C(c2ccccc2)c2ccc(C(c3cc4ccccc4s3)c3[nH]c(C)c(C(C)=O)c3C)[nH]2)c1C
InChIInChI=1S/C36H35N3O2S/c1-19-31(23(5)40)21(3)37-35(19)33(25-12-8-7-9-13-25)27-16-17-28(39-27)34(30-18-26-14-10-11-15-29(26)42-30)36-20(2)32(24(6)41)22(4)38-36/h7-18,33-34,37-39H,1-6H3
InChIKeyJPEBYYWMTHKTBC-UHFFFAOYSA-N
XLogP8.88
TPSA81.51 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.76
LogP ≤ 58.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzothiophen-2-yl)methyl]-1H-pyrrol-2-yl]-phenylmethyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzothiophen-2-yl)methyl]-1H-pyrrol-2-yl]-phenylmethyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone (CID 71679041) is 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzothiophen-2-yl)methyl]-1H-pyrrol-2-yl]-phenylmethyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzothiophen-2-yl)methyl]-1H-pyrrol-2-yl]-phenylmethyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzothiophen-2-yl)methyl]-1H-pyrrol-2-yl]-phenylmethyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone is CC(=O)c1c(C)[nH]c(C(c2ccccc2)c2ccc(C(c3cc4ccccc4s3)c3[nH]c(C)c(C(C)=O)c3C)[nH]2)c1C.
What is the InChIKey of 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzothiophen-2-yl)methyl]-1H-pyrrol-2-yl]-phenylmethyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
The InChIKey is JPEBYYWMTHKTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N3O2S/c1-19-31(23(5)40)21(3)37-35(19)33(25-12-8-7-9-13-25)27-16-17-28(39-27)34(30-18-26-14-10-11-15-29(26)42-30)36-20(2)32(24(6)41)22(4)38-36/h7-18,33-34,37-39H,1-6H3.
What are the key properties of 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzothiophen-2-yl)methyl]-1H-pyrrol-2-yl]-phenylmethyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzothiophen-2-yl)methyl]-1H-pyrrol-2-yl]-phenylmethyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone has a molecular weight of 573.76 g/mol, XLogP of 8.88, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzothiophen-2-yl)methyl]-1H-pyrrol-2-yl]-phenylmethyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 71679041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).