1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(1,3-benzoxazol-2-ylsulfanyl)propan-1-one

C18H18N2O3S — CID 17395003

IUPAC1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(1,3-benzoxazol-2-ylsulfanyl)propan-1-one
SMILESCC(=O)c1c(C)[nH]c(C(=O)C(C)Sc2nc3ccccc3o2)c1C
InChIInChI=1S/C18H18N2O3S/c1-9-15(11(3)21)10(2)19-16(9)17(22)12(4)24-18-20-13-7-5-6-8-14(13)23-18/h5-8,12,19H,1-4H3
InChIKeyBRPJKTSCVSGBCN-UHFFFAOYSA-N
MW342.42 g/mol
LogP4.34
Rot. Bonds5

About 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(1,3-benzoxazol-2-ylsulfanyl)propan-1-one

1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(1,3-benzoxazol-2-ylsulfanyl)propan-1-one (PubChem CID 17395003) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(1,3-benzoxazol-2-ylsulfanyl)propan-1-one.

Molecular Properties

Compound Name1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(1,3-benzoxazol-2-ylsulfanyl)propan-1-one
PubChem CID17395003
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(1,3-benzoxazol-2-ylsulfanyl)propan-1-one
SMILESCC(=O)c1c(C)[nH]c(C(=O)C(C)Sc2nc3ccccc3o2)c1C
InChIInChI=1S/C18H18N2O3S/c1-9-15(11(3)21)10(2)19-16(9)17(22)12(4)24-18-20-13-7-5-6-8-14(13)23-18/h5-8,12,19H,1-4H3
InChIKeyBRPJKTSCVSGBCN-UHFFFAOYSA-N
XLogP4.34
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 54.34
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-(1,3-benzoxazol-2-ylsulfanyl)propan-1-one?
The IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(1,3-benzoxazol-2-ylsulfanyl)propan-1-one (CID 17395003) is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(1,3-benzoxazol-2-ylsulfanyl)propan-1-one.
What is the SMILES notation for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(1,3-benzoxazol-2-ylsulfanyl)propan-1-one?
The canonical SMILES for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(1,3-benzoxazol-2-ylsulfanyl)propan-1-one is CC(=O)c1c(C)[nH]c(C(=O)C(C)Sc2nc3ccccc3o2)c1C.
What is the InChIKey of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(1,3-benzoxazol-2-ylsulfanyl)propan-1-one?
The InChIKey is BRPJKTSCVSGBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-9-15(11(3)21)10(2)19-16(9)17(22)12(4)24-18-20-13-7-5-6-8-14(13)23-18/h5-8,12,19H,1-4H3.
What are the key properties of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(1,3-benzoxazol-2-ylsulfanyl)propan-1-one?
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(1,3-benzoxazol-2-ylsulfanyl)propan-1-one has a molecular weight of 342.42 g/mol, XLogP of 4.34, 5 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-(1,3-benzoxazol-2-ylsulfanyl)propan-1-one is sourced from PubChem (CID 17395003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).