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

C35H31N3OS2 — CID 71679040

IUPAC1-[5-[1-benzothiophen-2-yl-[5-[1-benzothiophen-2-yl-(5-methyl-1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C(c2ccc(C(c3ccc(C)[nH]3)c3cc4ccccc4s3)[nH]2)c2cc3ccccc3s2)c1C
InChIInChI=1S/C35H31N3OS2/c1-19-13-14-25(36-19)33(30-17-23-9-5-7-11-28(23)40-30)26-15-16-27(38-26)34(31-18-24-10-6-8-12-29(24)41-31)35-20(2)32(22(4)39)21(3)37-35/h5-18,33-34,36-38H,1-4H3
InChIKeyQHLBQAOQXMWBFM-UHFFFAOYSA-N
MW573.79 g/mol
LogP9.59
Rot. Bonds7

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

1-[5-[1-benzothiophen-2-yl-[5-[1-benzothiophen-2-yl-(5-methyl-1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone (PubChem CID 71679040) has the molecular formula C35H31N3OS2 and a molecular weight of 573.79 g/mol. Its IUPAC name is 1-[5-[1-benzothiophen-2-yl-[5-[1-benzothiophen-2-yl-(5-methyl-1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-[1-benzothiophen-2-yl-[5-[1-benzothiophen-2-yl-(5-methyl-1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
PubChem CID71679040
Molecular FormulaC35H31N3OS2
Molecular Weight573.79 g/mol
Exact Mass573.19
IUPAC Name1-[5-[1-benzothiophen-2-yl-[5-[1-benzothiophen-2-yl-(5-methyl-1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C(c2ccc(C(c3ccc(C)[nH]3)c3cc4ccccc4s3)[nH]2)c2cc3ccccc3s2)c1C
InChIInChI=1S/C35H31N3OS2/c1-19-13-14-25(36-19)33(30-17-23-9-5-7-11-28(23)40-30)26-15-16-27(38-26)34(31-18-24-10-6-8-12-29(24)41-31)35-20(2)32(22(4)39)21(3)37-35/h5-18,33-34,36-38H,1-4H3
InChIKeyQHLBQAOQXMWBFM-UHFFFAOYSA-N
XLogP9.59
TPSA64.44 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.79
LogP ≤ 59.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

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Related Compounds

1-benzothiophen-2-yl-(3,4,5-trimethyl-1H-pyrrol-2-yl)methanol
CID 63928114
2-[1-benzothiophen-2-yl-(2-hydroxy-3,5-dimethylphenyl)methyl]-4,6-dimethylphenol
CID 23600091
(2R)-2-(1-benzothiophen-2-yl)propanoate
CID 7230612
1-[2,4-dimethyl-5-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-1H-pyrrol-3-yl]ethanone
CID 9398584
ethyl (3S)-3-(1-benzothiophen-2-yl)-3-hydroxypropanoate
CID 42631132
(1R)-1-(1-benzothiophen-2-yl)propan-1-ol
CID 171099380
(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropanoic acid
CID 102424617
N-[(1S)-1-(1-benzothiophen-2-yl)ethyl]-N-hydroxyacetamide;1-[(1R)-1-(1-benzothiophen-2-yl)ethyl]-1-hydroxyurea
CID 158690379
1-[(1R)-1-(1-benzothiophen-2-yl)ethyl]-1,3,5-triazinane-2,4,6-trione
CID 139055114
1-[6-[1-(1-benzothiophen-2-yl)ethyl]-1-benzothiophen-2-yl]ethanone
CID 10497120
potassium;1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxyurea;hydride
CID 173208047
N-[1-(1-benzothiophen-2-yl)ethyl]-N-prop-1-en-2-ylhydroxylamine
CID 123478866

Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-benzothiophen-2-yl-[5-[1-benzothiophen-2-yl-(5-methyl-1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 1-[5-[1-benzothiophen-2-yl-[5-[1-benzothiophen-2-yl-(5-methyl-1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone (CID 71679040) is 1-[5-[1-benzothiophen-2-yl-[5-[1-benzothiophen-2-yl-(5-methyl-1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[5-[1-benzothiophen-2-yl-[5-[1-benzothiophen-2-yl-(5-methyl-1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[5-[1-benzothiophen-2-yl-[5-[1-benzothiophen-2-yl-(5-methyl-1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone is CC(=O)c1c(C)[nH]c(C(c2ccc(C(c3ccc(C)[nH]3)c3cc4ccccc4s3)[nH]2)c2cc3ccccc3s2)c1C.
What is the InChIKey of 1-[5-[1-benzothiophen-2-yl-[5-[1-benzothiophen-2-yl-(5-methyl-1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
The InChIKey is QHLBQAOQXMWBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31N3OS2/c1-19-13-14-25(36-19)33(30-17-23-9-5-7-11-28(23)40-30)26-15-16-27(38-26)34(31-18-24-10-6-8-12-29(24)41-31)35-20(2)32(22(4)39)21(3)37-35/h5-18,33-34,36-38H,1-4H3.
What are the key properties of 1-[5-[1-benzothiophen-2-yl-[5-[1-benzothiophen-2-yl-(5-methyl-1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
1-[5-[1-benzothiophen-2-yl-[5-[1-benzothiophen-2-yl-(5-methyl-1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone has a molecular weight of 573.79 g/mol, XLogP of 9.59, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[1-benzothiophen-2-yl-[5-[1-benzothiophen-2-yl-(5-methyl-1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 71679040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).