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

C38H35N3O2S2 — CID 71678188

IUPAC1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzothiophen-3-yl)methyl]-1H-pyrrol-2-yl]-(1-benzothiophen-3-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C(c2ccc(C(c3[nH]c(C)c(C(C)=O)c3C)c3csc4ccccc34)[nH]2)c2csc3ccccc23)c1C
InChIInChI=1S/C38H35N3O2S2/c1-19-33(23(5)42)21(3)39-37(19)35(27-17-44-31-13-9-7-11-25(27)31)29-15-16-30(41-29)36(28-18-45-32-14-10-8-12-26(28)32)38-20(2)34(24(6)43)22(4)40-38/h7-18,35-36,39-41H,1-6H3
InChIKeyXXFWGJTYYLDLRF-UHFFFAOYSA-N
MW629.85 g/mol
LogP10.10
Rot. Bonds8

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

1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzothiophen-3-yl)methyl]-1H-pyrrol-2-yl]-(1-benzothiophen-3-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone (PubChem CID 71678188) has the molecular formula C38H35N3O2S2 and a molecular weight of 629.85 g/mol. Its IUPAC name is 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzothiophen-3-yl)methyl]-1H-pyrrol-2-yl]-(1-benzothiophen-3-yl)methyl]-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-3-yl)methyl]-1H-pyrrol-2-yl]-(1-benzothiophen-3-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
PubChem CID71678188
Molecular FormulaC38H35N3O2S2
Molecular Weight629.85 g/mol
Exact Mass629.22
IUPAC Name1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzothiophen-3-yl)methyl]-1H-pyrrol-2-yl]-(1-benzothiophen-3-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C(c2ccc(C(c3[nH]c(C)c(C(C)=O)c3C)c3csc4ccccc34)[nH]2)c2csc3ccccc23)c1C
InChIInChI=1S/C38H35N3O2S2/c1-19-33(23(5)42)21(3)39-37(19)35(27-17-44-31-13-9-7-11-25(27)31)29-15-16-30(41-29)36(28-18-45-32-14-10-8-12-26(28)32)38-20(2)34(24(6)43)22(4)40-38/h7-18,35-36,39-41H,1-6H3
InChIKeyXXFWGJTYYLDLRF-UHFFFAOYSA-N
XLogP10.10
TPSA81.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.85
LogP ≤ 510.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzothiophen-3-yl)methyl]-1H-pyrrol-2-yl]-(1-benzothiophen-3-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-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzothiophen-3-yl)methyl]-1H-pyrrol-2-yl]-(1-benzothiophen-3-yl)methyl]-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-3-yl)methyl]-1H-pyrrol-2-yl]-(1-benzothiophen-3-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone (CID 71678188) is 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzothiophen-3-yl)methyl]-1H-pyrrol-2-yl]-(1-benzothiophen-3-yl)methyl]-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-3-yl)methyl]-1H-pyrrol-2-yl]-(1-benzothiophen-3-yl)methyl]-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-3-yl)methyl]-1H-pyrrol-2-yl]-(1-benzothiophen-3-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone is CC(=O)c1c(C)[nH]c(C(c2ccc(C(c3[nH]c(C)c(C(C)=O)c3C)c3csc4ccccc34)[nH]2)c2csc3ccccc23)c1C.
What is the InChIKey of 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzothiophen-3-yl)methyl]-1H-pyrrol-2-yl]-(1-benzothiophen-3-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
The InChIKey is XXFWGJTYYLDLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35N3O2S2/c1-19-33(23(5)42)21(3)39-37(19)35(27-17-44-31-13-9-7-11-25(27)31)29-15-16-30(41-29)36(28-18-45-32-14-10-8-12-26(28)32)38-20(2)34(24(6)43)22(4)40-38/h7-18,35-36,39-41H,1-6H3.
What are the key properties of 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzothiophen-3-yl)methyl]-1H-pyrrol-2-yl]-(1-benzothiophen-3-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzothiophen-3-yl)methyl]-1H-pyrrol-2-yl]-(1-benzothiophen-3-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone has a molecular weight of 629.85 g/mol, XLogP of 10.10, 8 rotatable bonds, 3 hydrogen bond donors, and 4 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-3-yl)methyl]-1H-pyrrol-2-yl]-(1-benzothiophen-3-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 71678188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).