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

C25H28N2OS — CID 71680204

IUPAC1-[5-[1-benzothiophen-2-yl-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
SMILESCCc1c(C)[nH]c(C(c2cc3ccccc3s2)c2[nH]c(C)c(C(C)=O)c2C)c1C
InChIInChI=1S/C25H28N2OS/c1-7-19-13(2)24(26-15(19)4)23(21-12-18-10-8-9-11-20(18)29-21)25-14(3)22(17(6)28)16(5)27-25/h8-12,23,26-27H,7H2,1-6H3
InChIKeyQHTZAOHFJBBDNX-UHFFFAOYSA-N
MW404.58 g/mol
LogP6.74
Rot. Bonds5

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

1-[5-[1-benzothiophen-2-yl-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone (PubChem CID 71680204) has the molecular formula C25H28N2OS and a molecular weight of 404.58 g/mol. Its IUPAC name is 1-[5-[1-benzothiophen-2-yl-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-[1-benzothiophen-2-yl-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
PubChem CID71680204
Molecular FormulaC25H28N2OS
Molecular Weight404.58 g/mol
Exact Mass404.19
IUPAC Name1-[5-[1-benzothiophen-2-yl-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
SMILESCCc1c(C)[nH]c(C(c2cc3ccccc3s2)c2[nH]c(C)c(C(C)=O)c2C)c1C
InChIInChI=1S/C25H28N2OS/c1-7-19-13(2)24(26-15(19)4)23(21-12-18-10-8-9-11-20(18)29-21)25-14(3)22(17(6)28)16(5)27-25/h8-12,23,26-27H,7H2,1-6H3
InChIKeyQHTZAOHFJBBDNX-UHFFFAOYSA-N
XLogP6.74
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.58
LogP ≤ 56.74
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-2-yl-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 1-[5-[1-benzothiophen-2-yl-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone (CID 71680204) is 1-[5-[1-benzothiophen-2-yl-(4-ethyl-3,5-dimethyl-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-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[5-[1-benzothiophen-2-yl-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone is CCc1c(C)[nH]c(C(c2cc3ccccc3s2)c2[nH]c(C)c(C(C)=O)c2C)c1C.
What is the InChIKey of 1-[5-[1-benzothiophen-2-yl-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
The InChIKey is QHTZAOHFJBBDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2OS/c1-7-19-13(2)24(26-15(19)4)23(21-12-18-10-8-9-11-20(18)29-21)25-14(3)22(17(6)28)16(5)27-25/h8-12,23,26-27H,7H2,1-6H3.
What are the key properties of 1-[5-[1-benzothiophen-2-yl-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
1-[5-[1-benzothiophen-2-yl-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone has a molecular weight of 404.58 g/mol, XLogP of 6.74, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[1-benzothiophen-2-yl-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 71680204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).