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

C40H37N3O2S — CID 71678703

IUPAC1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzothiophen-3-yl)methyl]-1H-pyrrol-2-yl]-naphthalen-1-ylmethyl]-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)c2cccc3ccccc23)c1C
InChIInChI=1S/C40H37N3O2S/c1-21-35(25(5)44)23(3)41-39(21)37(30-16-11-13-27-12-7-8-14-28(27)30)32-18-19-33(43-32)38(31-20-46-34-17-10-9-15-29(31)34)40-22(2)36(26(6)45)24(4)42-40/h7-20,37-38,41-43H,1-6H3
InChIKeyKYNKDABFZZWNDP-UHFFFAOYSA-N
MW623.82 g/mol
LogP10.04
Rot. Bonds8

About 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzothiophen-3-yl)methyl]-1H-pyrrol-2-yl]-naphthalen-1-ylmethyl]-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]-naphthalen-1-ylmethyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone (PubChem CID 71678703) has the molecular formula C40H37N3O2S and a molecular weight of 623.82 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]-naphthalen-1-ylmethyl]-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]-naphthalen-1-ylmethyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
PubChem CID71678703
Molecular FormulaC40H37N3O2S
Molecular Weight623.82 g/mol
Exact Mass623.26
IUPAC Name1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzothiophen-3-yl)methyl]-1H-pyrrol-2-yl]-naphthalen-1-ylmethyl]-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)c2cccc3ccccc23)c1C
InChIInChI=1S/C40H37N3O2S/c1-21-35(25(5)44)23(3)41-39(21)37(30-16-11-13-27-12-7-8-14-28(27)30)32-18-19-33(43-32)38(31-20-46-34-17-10-9-15-29(31)34)40-22(2)36(26(6)45)24(4)42-40/h7-20,37-38,41-43H,1-6H3
InChIKeyKYNKDABFZZWNDP-UHFFFAOYSA-N
XLogP10.04
TPSA81.51 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.82
LogP ≤ 510.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzothiophen-3-yl)methyl]-1H-pyrrol-2-yl]-naphthalen-1-ylmethyl]-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]-naphthalen-1-ylmethyl]-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]-naphthalen-1-ylmethyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone (CID 71678703) is 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzothiophen-3-yl)methyl]-1H-pyrrol-2-yl]-naphthalen-1-ylmethyl]-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]-naphthalen-1-ylmethyl]-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]-naphthalen-1-ylmethyl]-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)c2cccc3ccccc23)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]-naphthalen-1-ylmethyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
The InChIKey is KYNKDABFZZWNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37N3O2S/c1-21-35(25(5)44)23(3)41-39(21)37(30-16-11-13-27-12-7-8-14-28(27)30)32-18-19-33(43-32)38(31-20-46-34-17-10-9-15-29(31)34)40-22(2)36(26(6)45)24(4)42-40/h7-20,37-38,41-43H,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]-naphthalen-1-ylmethyl]-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]-naphthalen-1-ylmethyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone has a molecular weight of 623.82 g/mol, XLogP of 10.04, 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-3-yl)methyl]-1H-pyrrol-2-yl]-naphthalen-1-ylmethyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 71678703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).