3-[5-(3-fluorophenyl)-1H-pyrrol-2-yl]-1-thiophen-2-ylprop-2-yn-1-one

C17H10FNOS — CID 134849859

IUPAC3-[5-(3-fluorophenyl)-1H-pyrrol-2-yl]-1-thiophen-2-ylprop-2-yn-1-one
SMILESO=C(C#Cc1ccc(-c2cccc(F)c2)[nH]1)c1cccs1
InChIInChI=1S/C17H10FNOS/c18-13-4-1-3-12(11-13)15-8-6-14(19-15)7-9-16(20)17-5-2-10-21-17/h1-6,8,10-11,19H
InChIKeyNTVMNUMNLSILEE-UHFFFAOYSA-N
MW295.34 g/mol
LogP4.12
Rot. Bonds2

About 3-[5-(3-fluorophenyl)-1H-pyrrol-2-yl]-1-thiophen-2-ylprop-2-yn-1-one

3-[5-(3-fluorophenyl)-1H-pyrrol-2-yl]-1-thiophen-2-ylprop-2-yn-1-one (PubChem CID 134849859) has the molecular formula C17H10FNOS and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-[5-(3-fluorophenyl)-1H-pyrrol-2-yl]-1-thiophen-2-ylprop-2-yn-1-one.

Molecular Properties

Compound Name3-[5-(3-fluorophenyl)-1H-pyrrol-2-yl]-1-thiophen-2-ylprop-2-yn-1-one
PubChem CID134849859
Molecular FormulaC17H10FNOS
Molecular Weight295.34 g/mol
Exact Mass295.05
IUPAC Name3-[5-(3-fluorophenyl)-1H-pyrrol-2-yl]-1-thiophen-2-ylprop-2-yn-1-one
SMILESO=C(C#Cc1ccc(-c2cccc(F)c2)[nH]1)c1cccs1
InChIInChI=1S/C17H10FNOS/c18-13-4-1-3-12(11-13)15-8-6-14(19-15)7-9-16(20)17-5-2-10-21-17/h1-6,8,10-11,19H
InChIKeyNTVMNUMNLSILEE-UHFFFAOYSA-N
XLogP4.12
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2-phenyl-1H-indol-3-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile
CID 122190054
3-(3,5-dimethyl-1H-pyrrol-2-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile
CID 2741081
1-(2,4-dimethyl-5-thiophen-3-yl-1H-pyrrol-3-yl)ethanone
CID 168293387
Ethanone, 2-(6-phenylpyridin-2-ylsulfanyl)-1-thiophen-2-yl-
CID 686893
3-[5-(4-fluorophenyl)-1H-pyrrol-2-yl]-1-thiophen-2-ylprop-2-yn-1-one
CID 134849442
3-[5-(2-fluorophenyl)-1H-pyrrol-2-yl]-1-thiophen-2-ylprop-2-yn-1-one
CID 134849858
(Z)-3-[5-(4-fluorophenyl)-1H-pyrrol-2-yl]-3-(prop-2-ynylamino)-1-thiophen-2-ylprop-2-en-1-one
CID 134850126
(Z)-3-[5-(2-fluorophenyl)-1H-pyrrol-2-yl]-3-(prop-2-ynylamino)-1-thiophen-2-ylprop-2-en-1-one
CID 134850128
(Z)-3-[5-(3-fluorophenyl)-1H-pyrrol-2-yl]-3-(prop-2-ynylamino)-1-thiophen-2-ylprop-2-en-1-one
CID 134850129
(2Z)-2-[6-(2-fluorophenyl)-4-methylidene-2,3-dihydropyrrolo[1,2-a]pyrazin-1-ylidene]-1-thiophen-2-ylethanone
CID 134850171
(2Z)-2-[6-(3-fluorophenyl)-4-methylidene-2,3-dihydropyrrolo[1,2-a]pyrazin-1-ylidene]-1-thiophen-2-ylethanone
CID 134850177
(2Z)-2-[6-(4-fluorophenyl)-4-methylidene-2,3-dihydropyrrolo[1,2-a]pyrazin-1-ylidene]-1-thiophen-2-ylethanone
CID 134850181

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-fluorophenyl)-1H-pyrrol-2-yl]-1-thiophen-2-ylprop-2-yn-1-one?
The IUPAC name of 3-[5-(3-fluorophenyl)-1H-pyrrol-2-yl]-1-thiophen-2-ylprop-2-yn-1-one (CID 134849859) is 3-[5-(3-fluorophenyl)-1H-pyrrol-2-yl]-1-thiophen-2-ylprop-2-yn-1-one.
What is the SMILES notation for 3-[5-(3-fluorophenyl)-1H-pyrrol-2-yl]-1-thiophen-2-ylprop-2-yn-1-one?
The canonical SMILES for 3-[5-(3-fluorophenyl)-1H-pyrrol-2-yl]-1-thiophen-2-ylprop-2-yn-1-one is O=C(C#Cc1ccc(-c2cccc(F)c2)[nH]1)c1cccs1.
What is the InChIKey of 3-[5-(3-fluorophenyl)-1H-pyrrol-2-yl]-1-thiophen-2-ylprop-2-yn-1-one?
The InChIKey is NTVMNUMNLSILEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10FNOS/c18-13-4-1-3-12(11-13)15-8-6-14(19-15)7-9-16(20)17-5-2-10-21-17/h1-6,8,10-11,19H.
What are the key properties of 3-[5-(3-fluorophenyl)-1H-pyrrol-2-yl]-1-thiophen-2-ylprop-2-yn-1-one?
3-[5-(3-fluorophenyl)-1H-pyrrol-2-yl]-1-thiophen-2-ylprop-2-yn-1-one has a molecular weight of 295.34 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-fluorophenyl)-1H-pyrrol-2-yl]-1-thiophen-2-ylprop-2-yn-1-one is sourced from PubChem (CID 134849859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).