1-(3-chloro-4-methylthiophen-2-yl)-3-(1-methylimidazol-2-yl)propan-1-one

C12H13ClN2OS — CID 103407961

IUPAC1-(3-chloro-4-methylthiophen-2-yl)-3-(1-methylimidazol-2-yl)propan-1-one
SMILESCc1csc(C(=O)CCc2nccn2C)c1Cl
InChIInChI=1S/C12H13ClN2OS/c1-8-7-17-12(11(8)13)9(16)3-4-10-14-5-6-15(10)2/h5-7H,3-4H2,1-2H3
InChIKeyLGGIGRLLJUBTHP-UHFFFAOYSA-N
MW268.77 g/mol
LogP3.26
Rot. Bonds4

About 1-(3-chloro-4-methylthiophen-2-yl)-3-(1-methylimidazol-2-yl)propan-1-one

1-(3-chloro-4-methylthiophen-2-yl)-3-(1-methylimidazol-2-yl)propan-1-one (PubChem CID 103407961) has the molecular formula C12H13ClN2OS and a molecular weight of 268.77 g/mol. Its IUPAC name is 1-(3-chloro-4-methylthiophen-2-yl)-3-(1-methylimidazol-2-yl)propan-1-one.

Molecular Properties

Compound Name1-(3-chloro-4-methylthiophen-2-yl)-3-(1-methylimidazol-2-yl)propan-1-one
PubChem CID103407961
Molecular FormulaC12H13ClN2OS
Molecular Weight268.77 g/mol
Exact Mass268.04
IUPAC Name1-(3-chloro-4-methylthiophen-2-yl)-3-(1-methylimidazol-2-yl)propan-1-one
SMILESCc1csc(C(=O)CCc2nccn2C)c1Cl
InChIInChI=1S/C12H13ClN2OS/c1-8-7-17-12(11(8)13)9(16)3-4-10-14-5-6-15(10)2/h5-7H,3-4H2,1-2H3
InChIKeyLGGIGRLLJUBTHP-UHFFFAOYSA-N
XLogP3.26
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.77
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-methylimidazol-2-yl)-1-(2,4,6-trimethylphenyl)propan-1-one
CID 115811872
1-(4,5-dimethylthiophen-2-yl)-3-(1-methylimidazol-2-yl)propan-1-one
CID 115811807
1-(3-chloro-4-methylthiophen-2-yl)-3-(1-methylimidazol-2-yl)propan-1-amine
CID 103407559
1-(3-chloro-4-methylthiophen-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
CID 103407745
1-[2-(aminomethyl)-1,3-thiazol-4-yl]-3-(1-methylimidazol-2-yl)propan-1-one
CID 114533295
4-hydroxy-1-(1-methylimidazol-2-yl)pentan-3-one
CID 103451481
1-(5-bromo-2-chlorophenyl)-3-(1-methylimidazol-2-yl)propan-1-one
CID 115811684
1-(4-aminophenyl)-3-(1-methylimidazol-2-yl)propan-1-one
CID 114533179
1-(3-chloro-4-methylthiophen-2-yl)-N-ethyl-3-(1-methylimidazol-2-yl)propan-1-amine
CID 103407554
1-(2,5-dimethylfuran-3-yl)-3-(1-methylimidazol-2-yl)propan-1-one
CID 115811905
1-(2,6-dimethyl-3-pyridinyl)-3-(1-methylimidazol-2-yl)propan-1-one
CID 105133820
1-(2-methylfuran-3-yl)-3-(1-methylimidazol-2-yl)propan-1-one
CID 114529651

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylthiophen-2-yl)-3-(1-methylimidazol-2-yl)propan-1-one?
The IUPAC name of 1-(3-chloro-4-methylthiophen-2-yl)-3-(1-methylimidazol-2-yl)propan-1-one (CID 103407961) is 1-(3-chloro-4-methylthiophen-2-yl)-3-(1-methylimidazol-2-yl)propan-1-one.
What is the SMILES notation for 1-(3-chloro-4-methylthiophen-2-yl)-3-(1-methylimidazol-2-yl)propan-1-one?
The canonical SMILES for 1-(3-chloro-4-methylthiophen-2-yl)-3-(1-methylimidazol-2-yl)propan-1-one is Cc1csc(C(=O)CCc2nccn2C)c1Cl.
What is the InChIKey of 1-(3-chloro-4-methylthiophen-2-yl)-3-(1-methylimidazol-2-yl)propan-1-one?
The InChIKey is LGGIGRLLJUBTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2OS/c1-8-7-17-12(11(8)13)9(16)3-4-10-14-5-6-15(10)2/h5-7H,3-4H2,1-2H3.
What are the key properties of 1-(3-chloro-4-methylthiophen-2-yl)-3-(1-methylimidazol-2-yl)propan-1-one?
1-(3-chloro-4-methylthiophen-2-yl)-3-(1-methylimidazol-2-yl)propan-1-one has a molecular weight of 268.77 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylthiophen-2-yl)-3-(1-methylimidazol-2-yl)propan-1-one is sourced from PubChem (CID 103407961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).