2-chloro-1-[2,5-dimethyl-1-(1-thiophen-3-ylpropan-2-yl)pyrrol-3-yl]propan-1-one

C16H20ClNOS — CID 61477723

IUPAC2-chloro-1-[2,5-dimethyl-1-(1-thiophen-3-ylpropan-2-yl)pyrrol-3-yl]propan-1-one
SMILESCc1cc(C(=O)C(C)Cl)c(C)n1C(C)Cc1ccsc1
InChIInChI=1S/C16H20ClNOS/c1-10(7-14-5-6-20-9-14)18-11(2)8-15(13(18)4)16(19)12(3)17/h5-6,8-10,12H,7H2,1-4H3
InChIKeyUJUJTOLDABRIPF-UHFFFAOYSA-N
MW309.86 g/mol
LogP4.78
Rot. Bonds5

About 2-chloro-1-[2,5-dimethyl-1-(1-thiophen-3-ylpropan-2-yl)pyrrol-3-yl]propan-1-one

2-chloro-1-[2,5-dimethyl-1-(1-thiophen-3-ylpropan-2-yl)pyrrol-3-yl]propan-1-one (PubChem CID 61477723) has the molecular formula C16H20ClNOS and a molecular weight of 309.86 g/mol. Its IUPAC name is 2-chloro-1-[2,5-dimethyl-1-(1-thiophen-3-ylpropan-2-yl)pyrrol-3-yl]propan-1-one.

Molecular Properties

Compound Name2-chloro-1-[2,5-dimethyl-1-(1-thiophen-3-ylpropan-2-yl)pyrrol-3-yl]propan-1-one
PubChem CID61477723
Molecular FormulaC16H20ClNOS
Molecular Weight309.86 g/mol
Exact Mass309.10
IUPAC Name2-chloro-1-[2,5-dimethyl-1-(1-thiophen-3-ylpropan-2-yl)pyrrol-3-yl]propan-1-one
SMILESCc1cc(C(=O)C(C)Cl)c(C)n1C(C)Cc1ccsc1
InChIInChI=1S/C16H20ClNOS/c1-10(7-14-5-6-20-9-14)18-11(2)8-15(13(18)4)16(19)12(3)17/h5-6,8-10,12H,7H2,1-4H3
InChIKeyUJUJTOLDABRIPF-UHFFFAOYSA-N
XLogP4.78
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.86
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-chloro-1-[2,5-dimethyl-1-(1-thiophen-3-ylpropan-2-yl)pyrrol-3-yl]propan-1-one with MolForge

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Related Compounds

2-chloro-1-[1-(3,3-dimethylbutan-2-yl)-2,5-dimethylpyrrol-3-yl]propan-1-one
CID 113457997
4-chloro-1-(1-thiophen-3-ylpropan-2-yl)pyrrole-2-carboxylic acid
CID 114604363
2-[[5-methyl-4-(1-thiophen-3-ylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61474743
2-[[5-amino-4-(1-thiophen-3-ylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573725
2-(chloromethyl)-6-fluoro-1-(1-thiophen-3-ylpropan-2-yl)benzimidazole
CID 62377554
2-chloro-1-[1-[1-(furan-2-yl)propan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 61472311
2-[5-ethyl-1-(1-thiophen-3-ylpropan-2-yl)imidazol-2-yl]sulfanylacetic acid
CID 81336894
2-(2-chloroethyl)-5-fluoro-1-(1-thiophen-3-ylpropan-2-yl)benzimidazole
CID 61477574
2-chloro-1-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]propan-1-one
CID 43328389
5-chloro-1-(1-thiophen-3-ylpropan-2-yl)benzimidazol-2-amine
CID 61474502
3-methyl-1-thiophen-3-ylbutan-2-ol
CID 62605936
1-thiophen-3-ylbutane-2,3-diol
CID 103452838

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[2,5-dimethyl-1-(1-thiophen-3-ylpropan-2-yl)pyrrol-3-yl]propan-1-one?
The IUPAC name of 2-chloro-1-[2,5-dimethyl-1-(1-thiophen-3-ylpropan-2-yl)pyrrol-3-yl]propan-1-one (CID 61477723) is 2-chloro-1-[2,5-dimethyl-1-(1-thiophen-3-ylpropan-2-yl)pyrrol-3-yl]propan-1-one.
What is the SMILES notation for 2-chloro-1-[2,5-dimethyl-1-(1-thiophen-3-ylpropan-2-yl)pyrrol-3-yl]propan-1-one?
The canonical SMILES for 2-chloro-1-[2,5-dimethyl-1-(1-thiophen-3-ylpropan-2-yl)pyrrol-3-yl]propan-1-one is Cc1cc(C(=O)C(C)Cl)c(C)n1C(C)Cc1ccsc1.
What is the InChIKey of 2-chloro-1-[2,5-dimethyl-1-(1-thiophen-3-ylpropan-2-yl)pyrrol-3-yl]propan-1-one?
The InChIKey is UJUJTOLDABRIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNOS/c1-10(7-14-5-6-20-9-14)18-11(2)8-15(13(18)4)16(19)12(3)17/h5-6,8-10,12H,7H2,1-4H3.
What are the key properties of 2-chloro-1-[2,5-dimethyl-1-(1-thiophen-3-ylpropan-2-yl)pyrrol-3-yl]propan-1-one?
2-chloro-1-[2,5-dimethyl-1-(1-thiophen-3-ylpropan-2-yl)pyrrol-3-yl]propan-1-one has a molecular weight of 309.86 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[2,5-dimethyl-1-(1-thiophen-3-ylpropan-2-yl)pyrrol-3-yl]propan-1-one is sourced from PubChem (CID 61477723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).