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

C16H16FNO2S — CID 4567086

IUPAC1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-fluorophenyl)sulfanylethanone
SMILESCC(=O)c1c(C)[nH]c(C(=O)CSc2ccc(F)cc2)c1C
InChIInChI=1S/C16H16FNO2S/c1-9-15(11(3)19)10(2)18-16(9)14(20)8-21-13-6-4-12(17)5-7-13/h4-7,18H,8H2,1-3H3
InChIKeyCSRFJVBJCWTRHM-UHFFFAOYSA-N
MW305.37 g/mol
LogP3.95
Rot. Bonds5

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

1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-fluorophenyl)sulfanylethanone (PubChem CID 4567086) has the molecular formula C16H16FNO2S and a molecular weight of 305.37 g/mol. Its IUPAC name is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-fluorophenyl)sulfanylethanone.

Molecular Properties

Compound Name1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-fluorophenyl)sulfanylethanone
PubChem CID4567086
Molecular FormulaC16H16FNO2S
Molecular Weight305.37 g/mol
Exact Mass305.09
IUPAC Name1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-fluorophenyl)sulfanylethanone
SMILESCC(=O)c1c(C)[nH]c(C(=O)CSc2ccc(F)cc2)c1C
InChIInChI=1S/C16H16FNO2S/c1-9-15(11(3)19)10(2)18-16(9)14(20)8-21-13-6-4-12(17)5-7-13/h4-7,18H,8H2,1-3H3
InChIKeyCSRFJVBJCWTRHM-UHFFFAOYSA-N
XLogP3.95
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-fluorophenyl)sulfanylethanone?
The IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-fluorophenyl)sulfanylethanone (CID 4567086) is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-fluorophenyl)sulfanylethanone.
What is the SMILES notation for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-fluorophenyl)sulfanylethanone?
The canonical SMILES for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-fluorophenyl)sulfanylethanone is CC(=O)c1c(C)[nH]c(C(=O)CSc2ccc(F)cc2)c1C.
What is the InChIKey of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-fluorophenyl)sulfanylethanone?
The InChIKey is CSRFJVBJCWTRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO2S/c1-9-15(11(3)19)10(2)18-16(9)14(20)8-21-13-6-4-12(17)5-7-13/h4-7,18H,8H2,1-3H3.
What are the key properties of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-fluorophenyl)sulfanylethanone?
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-fluorophenyl)sulfanylethanone has a molecular weight of 305.37 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-fluorophenyl)sulfanylethanone is sourced from PubChem (CID 4567086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).