1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(1-ethylbenzimidazol-2-yl)sulfanylethanone

C19H21N3O2S — CID 4810563

IUPAC1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(1-ethylbenzimidazol-2-yl)sulfanylethanone
SMILESCCn1c(SCC(=O)c2[nH]c(C)c(C(C)=O)c2C)nc2ccccc21
InChIInChI=1S/C19H21N3O2S/c1-5-22-15-9-7-6-8-14(15)21-19(22)25-10-16(24)18-11(2)17(13(4)23)12(3)20-18/h6-9,20H,5,10H2,1-4H3
InChIKeyOGFAULQXUHOQAH-UHFFFAOYSA-N
MW355.46 g/mol
LogP4.18
Rot. Bonds6

About 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(1-ethylbenzimidazol-2-yl)sulfanylethanone

1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(1-ethylbenzimidazol-2-yl)sulfanylethanone (PubChem CID 4810563) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(1-ethylbenzimidazol-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(1-ethylbenzimidazol-2-yl)sulfanylethanone
PubChem CID4810563
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(1-ethylbenzimidazol-2-yl)sulfanylethanone
SMILESCCn1c(SCC(=O)c2[nH]c(C)c(C(C)=O)c2C)nc2ccccc21
InChIInChI=1S/C19H21N3O2S/c1-5-22-15-9-7-6-8-14(15)21-19(22)25-10-16(24)18-11(2)17(13(4)23)12(3)20-18/h6-9,20H,5,10H2,1-4H3
InChIKeyOGFAULQXUHOQAH-UHFFFAOYSA-N
XLogP4.18
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(1-ethylbenzimidazol-2-yl)sulfanylethanone?
The IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(1-ethylbenzimidazol-2-yl)sulfanylethanone (CID 4810563) is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(1-ethylbenzimidazol-2-yl)sulfanylethanone.
What is the SMILES notation for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(1-ethylbenzimidazol-2-yl)sulfanylethanone?
The canonical SMILES for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(1-ethylbenzimidazol-2-yl)sulfanylethanone is CCn1c(SCC(=O)c2[nH]c(C)c(C(C)=O)c2C)nc2ccccc21.
What is the InChIKey of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(1-ethylbenzimidazol-2-yl)sulfanylethanone?
The InChIKey is OGFAULQXUHOQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-5-22-15-9-7-6-8-14(15)21-19(22)25-10-16(24)18-11(2)17(13(4)23)12(3)20-18/h6-9,20H,5,10H2,1-4H3.
What are the key properties of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(1-ethylbenzimidazol-2-yl)sulfanylethanone?
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(1-ethylbenzimidazol-2-yl)sulfanylethanone has a molecular weight of 355.46 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(1-ethylbenzimidazol-2-yl)sulfanylethanone is sourced from PubChem (CID 4810563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).