1-(5-chlorothiophen-2-yl)-4-(4-methylphenyl)butane-1,4-dione;ethane

C17H19ClO2S — CID 144689529

IUPAC1-(5-chlorothiophen-2-yl)-4-(4-methylphenyl)butane-1,4-dione;ethane
SMILESCC.Cc1ccc(C(=O)CCC(=O)c2ccc(Cl)s2)cc1
InChIInChI=1S/C15H13ClO2S.C2H6/c1-10-2-4-11(5-3-10)12(17)6-7-13(18)14-8-9-15(16)19-14;1-2/h2-5,8-9H,6-7H2,1H3;1-2H3
InChIKeyTYTQKRYYIUYVLO-UHFFFAOYSA-N
MW322.86 g/mol
LogP5.58
Rot. Bonds5

About 1-(5-chlorothiophen-2-yl)-4-(4-methylphenyl)butane-1,4-dione;ethane

1-(5-chlorothiophen-2-yl)-4-(4-methylphenyl)butane-1,4-dione;ethane (PubChem CID 144689529) has the molecular formula C17H19ClO2S and a molecular weight of 322.86 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-4-(4-methylphenyl)butane-1,4-dione;ethane.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-4-(4-methylphenyl)butane-1,4-dione;ethane
PubChem CID144689529
Molecular FormulaC17H19ClO2S
Molecular Weight322.86 g/mol
Exact Mass322.08
IUPAC Name1-(5-chlorothiophen-2-yl)-4-(4-methylphenyl)butane-1,4-dione;ethane
SMILESCC.Cc1ccc(C(=O)CCC(=O)c2ccc(Cl)s2)cc1
InChIInChI=1S/C15H13ClO2S.C2H6/c1-10-2-4-11(5-3-10)12(17)6-7-13(18)14-8-9-15(16)19-14;1-2/h2-5,8-9H,6-7H2,1H3;1-2H3
InChIKeyTYTQKRYYIUYVLO-UHFFFAOYSA-N
XLogP5.58
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.86
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-chlorothiophen-2-yl)pentane-1,4-dione
CID 82127105
1-(5-chlorothiophen-2-yl)-3-(diethylamino)propan-1-one
CID 79017302
4-amino-1-(5-chlorothiophen-2-yl)-4-methylpentan-1-one
CID 116571258
amino 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 142178615
4-(5-chlorothiophen-2-yl)-N-methoxy-4-oxobutanamide
CID 43054602
methyl 4-[[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]amino]benzoate
CID 26583308
methyl 4-[4-(5-chlorothiophen-2-yl)phenyl]-4-oxobutanoate
CID 86758103
4-amino-1-(5-chlorothiophen-2-yl)pentan-1-one
CID 116571571
1-(5-chlorothiophen-2-yl)-4-methoxy-4-methylpentan-1-one
CID 103024754
1-(5-chlorothiophen-2-yl)-2-ethylsulfinylethanone
CID 64640067
4-(5-chlorothiophen-2-yl)-N-(2,3-dimethylphenyl)-4-oxobutanamide
CID 26538534
[2-(5-chlorothiophen-2-yl)-2-oxoethyl]carbamic acid
CID 89478549

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)-4-(4-methylphenyl)butane-1,4-dione;ethane?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-4-(4-methylphenyl)butane-1,4-dione;ethane (CID 144689529) is 1-(5-chlorothiophen-2-yl)-4-(4-methylphenyl)butane-1,4-dione;ethane.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-4-(4-methylphenyl)butane-1,4-dione;ethane?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-4-(4-methylphenyl)butane-1,4-dione;ethane is CC.Cc1ccc(C(=O)CCC(=O)c2ccc(Cl)s2)cc1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-4-(4-methylphenyl)butane-1,4-dione;ethane?
The InChIKey is TYTQKRYYIUYVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClO2S.C2H6/c1-10-2-4-11(5-3-10)12(17)6-7-13(18)14-8-9-15(16)19-14;1-2/h2-5,8-9H,6-7H2,1H3;1-2H3.
What are the key properties of 1-(5-chlorothiophen-2-yl)-4-(4-methylphenyl)butane-1,4-dione;ethane?
1-(5-chlorothiophen-2-yl)-4-(4-methylphenyl)butane-1,4-dione;ethane has a molecular weight of 322.86 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)-4-(4-methylphenyl)butane-1,4-dione;ethane is sourced from PubChem (CID 144689529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).