1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropan-1-one

C20H23N5O3S — CID 55405163

About 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropan-1-one

1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropan-1-one (PubChem CID 55405163) has the molecular formula C20H23N5O3S and a molecular weight of 413.50 g/mol. Its IUPAC name is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropan-1-one.

Molecular Properties

• Compound Name: 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
• PubChem CID: 55405163
• Molecular Formula: C20H23N5O3S
• Molecular Weight: 413.50 g/mol
• Exact Mass: 413.15
• IUPAC Name: 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
• SMILES: COc1ccc(C)cc1-n1nnnc1SC(C)C(=O)c1[nH]c(C)c(C(C)=O)c1C
• InChI: InChI=1S/C20H23N5O3S/c1-10-7-8-16(28-6)15(9-10)25-20(22-23-24-25)29-14(5)19(27)18-11(2)17(13(4)26)12(3)21-18/h7-9,14,21H,1-6H3
• InChIKey: OGSROXUMVVSEKC-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 102.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.50
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropan-1-one?

The IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropan-1-one (CID 55405163) is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropan-1-one.

What is the SMILES notation for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropan-1-one?

The canonical SMILES for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropan-1-one is COc1ccc(C)cc1-n1nnnc1SC(C)C(=O)c1[nH]c(C)c(C(C)=O)c1C.

What is the InChIKey of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropan-1-one?

The InChIKey is OGSROXUMVVSEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S/c1-10-7-8-16(28-6)15(9-10)25-20(22-23-24-25)29-14(5)19(27)18-11(2)17(13(4)26)12(3)21-18/h7-9,14,21H,1-6H3.

What are the key properties of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropan-1-one?

1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropan-1-one has a molecular weight of 413.50 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 8 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-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropan-1-one is sourced from PubChem (CID 55405163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).