1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylethanone

C20H23N3O3S — CID 2998931

IUPAC1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylethanone
SMILESCOCCn1c(SCC(=O)c2[nH]c(C)c(C(C)=O)c2C)nc2ccccc21
InChIInChI=1S/C20H23N3O3S/c1-12-18(14(3)24)13(2)21-19(12)17(25)11-27-20-22-15-7-5-6-8-16(15)23(20)9-10-26-4/h5-8,21H,9-11H2,1-4H3
InChIKeyKGVWXFYKLNTZDZ-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.81
Rot. Bonds8

About 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylethanone

1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylethanone (PubChem CID 2998931) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylethanone
PubChem CID2998931
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Name1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylethanone
SMILESCOCCn1c(SCC(=O)c2[nH]c(C)c(C(C)=O)c2C)nc2ccccc21
InChIInChI=1S/C20H23N3O3S/c1-12-18(14(3)24)13(2)21-19(12)17(25)11-27-20-22-15-7-5-6-8-16(15)23(20)9-10-26-4/h5-8,21H,9-11H2,1-4H3
InChIKeyKGVWXFYKLNTZDZ-UHFFFAOYSA-N
XLogP3.81
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylethanone?
The IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylethanone (CID 2998931) is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylethanone.
What is the SMILES notation for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylethanone?
The canonical SMILES for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylethanone is COCCn1c(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-(2-methoxyethyl)benzimidazol-2-yl]sulfanylethanone?
The InChIKey is KGVWXFYKLNTZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-12-18(14(3)24)13(2)21-19(12)17(25)11-27-20-22-15-7-5-6-8-16(15)23(20)9-10-26-4/h5-8,21H,9-11H2,1-4H3.
What are the key properties of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylethanone?
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylethanone has a molecular weight of 385.49 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylethanone is sourced from PubChem (CID 2998931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).