1-(5-chlorothiophen-2-yl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylpropan-1-one

C12H13ClN2OS2 — CID 62409000

IUPAC1-(5-chlorothiophen-2-yl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylpropan-1-one
SMILESCc1cc(SC(C)C(=O)c2ccc(Cl)s2)n(C)n1
InChIInChI=1S/C12H13ClN2OS2/c1-7-6-11(15(3)14-7)17-8(2)12(16)9-4-5-10(13)18-9/h4-6,8H,1-3H3
InChIKeyJXBGZVCOALAROZ-UHFFFAOYSA-N
MW300.84 g/mol
LogP3.81
Rot. Bonds4

About 1-(5-chlorothiophen-2-yl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylpropan-1-one

1-(5-chlorothiophen-2-yl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylpropan-1-one (PubChem CID 62409000) has the molecular formula C12H13ClN2OS2 and a molecular weight of 300.84 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylpropan-1-one.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylpropan-1-one
PubChem CID62409000
Molecular FormulaC12H13ClN2OS2
Molecular Weight300.84 g/mol
Exact Mass300.02
IUPAC Name1-(5-chlorothiophen-2-yl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylpropan-1-one
SMILESCc1cc(SC(C)C(=O)c2ccc(Cl)s2)n(C)n1
InChIInChI=1S/C12H13ClN2OS2/c1-7-6-11(15(3)14-7)17-8(2)12(16)9-4-5-10(13)18-9/h4-6,8H,1-3H3
InChIKeyJXBGZVCOALAROZ-UHFFFAOYSA-N
XLogP3.81
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.84
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-chlorothiophen-2-yl)-2-(1-methylpyrazol-4-yl)sulfanylpropan-1-one
CID 61385071
1-(3,4-difluorophenyl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylpropan-1-one
CID 62408787
2-(2-chlorophenyl)sulfanyl-1-(5-chlorothiophen-2-yl)propan-1-one
CID 43802287
1-(5-chlorothiophen-2-yl)-2-propan-2-ylsulfanylpropan-1-one
CID 60884100
N-(3-amino-4-chlorophenyl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylpropanamide
CID 62409917
2-chloro-1-(5-chlorothiophen-2-yl)propan-1-one
CID 18409467
N-(2-amino-4-fluorophenyl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylpropanamide
CID 62410476
N-(5-amino-2-methylphenyl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylpropanamide
CID 62408592
1-(5-chlorothiophen-2-yl)-2-(5,6-dimethylbenzimidazol-1-yl)propan-1-one
CID 43797835
1-(5-chlorothiophen-2-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
CID 43798150
2-[1-(5-chlorothiophen-2-yl)-1-oxopropan-2-yl]sulfanyl-N-propylacetamide
CID 114234090
1-(3-chlorophenyl)-1-(2,5-dimethylpyrazol-3-yl)sulfanylpropan-2-amine
CID 62409941

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylpropan-1-one?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylpropan-1-one (CID 62409000) is 1-(5-chlorothiophen-2-yl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylpropan-1-one.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylpropan-1-one?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylpropan-1-one is Cc1cc(SC(C)C(=O)c2ccc(Cl)s2)n(C)n1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylpropan-1-one?
The InChIKey is JXBGZVCOALAROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2OS2/c1-7-6-11(15(3)14-7)17-8(2)12(16)9-4-5-10(13)18-9/h4-6,8H,1-3H3.
What are the key properties of 1-(5-chlorothiophen-2-yl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylpropan-1-one?
1-(5-chlorothiophen-2-yl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylpropan-1-one has a molecular weight of 300.84 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylpropan-1-one is sourced from PubChem (CID 62409000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).