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

C38H37N3OS2 — CID 71678875

IUPAC1-[5-[1-benzothiophen-2-yl-[5-[1-benzothiophen-2-yl-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
SMILESCCc1c(C)[nH]c(C(c2ccc(C(c3cc4ccccc4s3)c3[nH]c(C)c(C(C)=O)c3C)[nH]2)c2cc3ccccc3s2)c1C
InChIInChI=1S/C38H37N3OS2/c1-7-27-20(2)37(39-22(27)4)35(32-18-25-12-8-10-14-30(25)43-32)28-16-17-29(41-28)36(33-19-26-13-9-11-15-31(26)44-33)38-21(3)34(24(6)42)23(5)40-38/h8-19,35-36,39-41H,7H2,1-6H3
InChIKeyCBSGTNLGUZBZAB-UHFFFAOYSA-N
MW615.87 g/mol
LogP10.46
Rot. Bonds8

About 1-[5-[1-benzothiophen-2-yl-[5-[1-benzothiophen-2-yl-(4-ethyl-3,5-dimethyl-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-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone (PubChem CID 71678875) has the molecular formula C38H37N3OS2 and a molecular weight of 615.87 g/mol. Its IUPAC name is 1-[5-[1-benzothiophen-2-yl-[5-[1-benzothiophen-2-yl-(4-ethyl-3,5-dimethyl-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-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
PubChem CID71678875
Molecular FormulaC38H37N3OS2
Molecular Weight615.87 g/mol
Exact Mass615.24
IUPAC Name1-[5-[1-benzothiophen-2-yl-[5-[1-benzothiophen-2-yl-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
SMILESCCc1c(C)[nH]c(C(c2ccc(C(c3cc4ccccc4s3)c3[nH]c(C)c(C(C)=O)c3C)[nH]2)c2cc3ccccc3s2)c1C
InChIInChI=1S/C38H37N3OS2/c1-7-27-20(2)37(39-22(27)4)35(32-18-25-12-8-10-14-30(25)43-32)28-16-17-29(41-28)36(33-19-26-13-9-11-15-31(26)44-33)38-21(3)34(24(6)42)23(5)40-38/h8-19,35-36,39-41H,7H2,1-6H3
InChIKeyCBSGTNLGUZBZAB-UHFFFAOYSA-N
XLogP10.46
TPSA64.44 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.87
LogP ≤ 510.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[5-[1-benzothiophen-2-yl-[5-[1-benzothiophen-2-yl-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-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-[1-benzothiophen-2-yl-[5-[1-benzothiophen-2-yl-(4-ethyl-3,5-dimethyl-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-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone (CID 71678875) is 1-[5-[1-benzothiophen-2-yl-[5-[1-benzothiophen-2-yl-(4-ethyl-3,5-dimethyl-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-(4-ethyl-3,5-dimethyl-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-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone is CCc1c(C)[nH]c(C(c2ccc(C(c3cc4ccccc4s3)c3[nH]c(C)c(C(C)=O)c3C)[nH]2)c2cc3ccccc3s2)c1C.
What is the InChIKey of 1-[5-[1-benzothiophen-2-yl-[5-[1-benzothiophen-2-yl-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
The InChIKey is CBSGTNLGUZBZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37N3OS2/c1-7-27-20(2)37(39-22(27)4)35(32-18-25-12-8-10-14-30(25)43-32)28-16-17-29(41-28)36(33-19-26-13-9-11-15-31(26)44-33)38-21(3)34(24(6)42)23(5)40-38/h8-19,35-36,39-41H,7H2,1-6H3.
What are the key properties of 1-[5-[1-benzothiophen-2-yl-[5-[1-benzothiophen-2-yl-(4-ethyl-3,5-dimethyl-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-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone has a molecular weight of 615.87 g/mol, XLogP of 10.46, 8 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-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 71678875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).