1-(5-chloro-2-methylthiophen-3-yl)-5-(2-methyl-5-pyridin-4-ylthiophen-3-yl)pentane-1,5-dione

C20H18ClNO2S2 — CID 139246278

IUPAC1-(5-chloro-2-methylthiophen-3-yl)-5-(2-methyl-5-pyridin-4-ylthiophen-3-yl)pentane-1,5-dione
SMILESCc1sc(Cl)cc1C(=O)CCCC(=O)c1cc(-c2ccncc2)sc1C
InChIInChI=1S/C20H18ClNO2S2/c1-12-15(10-19(25-12)14-6-8-22-9-7-14)17(23)4-3-5-18(24)16-11-20(21)26-13(16)2/h6-11H,3-5H2,1-2H3
InChIKeySRGZUIMPKUYEOD-UHFFFAOYSA-N
MW403.96 g/mol
LogP6.38
Rot. Bonds7

About 1-(5-chloro-2-methylthiophen-3-yl)-5-(2-methyl-5-pyridin-4-ylthiophen-3-yl)pentane-1,5-dione

1-(5-chloro-2-methylthiophen-3-yl)-5-(2-methyl-5-pyridin-4-ylthiophen-3-yl)pentane-1,5-dione (PubChem CID 139246278) has the molecular formula C20H18ClNO2S2 and a molecular weight of 403.96 g/mol. Its IUPAC name is 1-(5-chloro-2-methylthiophen-3-yl)-5-(2-methyl-5-pyridin-4-ylthiophen-3-yl)pentane-1,5-dione.

Molecular Properties

Compound Name1-(5-chloro-2-methylthiophen-3-yl)-5-(2-methyl-5-pyridin-4-ylthiophen-3-yl)pentane-1,5-dione
PubChem CID139246278
Molecular FormulaC20H18ClNO2S2
Molecular Weight403.96 g/mol
Exact Mass403.05
IUPAC Name1-(5-chloro-2-methylthiophen-3-yl)-5-(2-methyl-5-pyridin-4-ylthiophen-3-yl)pentane-1,5-dione
SMILESCc1sc(Cl)cc1C(=O)CCCC(=O)c1cc(-c2ccncc2)sc1C
InChIInChI=1S/C20H18ClNO2S2/c1-12-15(10-19(25-12)14-6-8-22-9-7-14)17(23)4-3-5-18(24)16-11-20(21)26-13(16)2/h6-11H,3-5H2,1-2H3
InChIKeySRGZUIMPKUYEOD-UHFFFAOYSA-N
XLogP6.38
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.96
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(5-chloro-2-methylthiophen-3-yl)-5-(2-methyl-5-pyridin-4-ylthiophen-3-yl)pentane-1,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylthiophen-3-yl)-5-(2-methyl-5-pyridin-4-ylthiophen-3-yl)pentane-1,5-dione?
The IUPAC name of 1-(5-chloro-2-methylthiophen-3-yl)-5-(2-methyl-5-pyridin-4-ylthiophen-3-yl)pentane-1,5-dione (CID 139246278) is 1-(5-chloro-2-methylthiophen-3-yl)-5-(2-methyl-5-pyridin-4-ylthiophen-3-yl)pentane-1,5-dione.
What is the SMILES notation for 1-(5-chloro-2-methylthiophen-3-yl)-5-(2-methyl-5-pyridin-4-ylthiophen-3-yl)pentane-1,5-dione?
The canonical SMILES for 1-(5-chloro-2-methylthiophen-3-yl)-5-(2-methyl-5-pyridin-4-ylthiophen-3-yl)pentane-1,5-dione is Cc1sc(Cl)cc1C(=O)CCCC(=O)c1cc(-c2ccncc2)sc1C.
What is the InChIKey of 1-(5-chloro-2-methylthiophen-3-yl)-5-(2-methyl-5-pyridin-4-ylthiophen-3-yl)pentane-1,5-dione?
The InChIKey is SRGZUIMPKUYEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO2S2/c1-12-15(10-19(25-12)14-6-8-22-9-7-14)17(23)4-3-5-18(24)16-11-20(21)26-13(16)2/h6-11H,3-5H2,1-2H3.
What are the key properties of 1-(5-chloro-2-methylthiophen-3-yl)-5-(2-methyl-5-pyridin-4-ylthiophen-3-yl)pentane-1,5-dione?
1-(5-chloro-2-methylthiophen-3-yl)-5-(2-methyl-5-pyridin-4-ylthiophen-3-yl)pentane-1,5-dione has a molecular weight of 403.96 g/mol, XLogP of 6.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylthiophen-3-yl)-5-(2-methyl-5-pyridin-4-ylthiophen-3-yl)pentane-1,5-dione is sourced from PubChem (CID 139246278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).