[6-(4-chlorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methyl-methyl-[(3-methylthiophen-2-yl)methyl]azanium

C20H19ClN3OS2+ — CID 135824666

About [6-(4-chlorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methyl-methyl-[(3-methylthiophen-2-yl)methyl]azanium

[6-(4-chlorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methyl-methyl-[(3-methylthiophen-2-yl)methyl]azanium (PubChem CID 135824666) has the molecular formula C20H19ClN3OS2+ and a molecular weight of 416.98 g/mol. Its IUPAC name is [6-(4-chlorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methyl-methyl-[(3-methylthiophen-2-yl)methyl]azanium.

Molecular Properties

• Compound Name: [6-(4-chlorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methyl-methyl-[(3-methylthiophen-2-yl)methyl]azanium
• PubChem CID: 135824666
• Molecular Formula: C20H19ClN3OS2+
• Molecular Weight: 416.98 g/mol
• Exact Mass: 416.07
• IUPAC Name: [6-(4-chlorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methyl-methyl-[(3-methylthiophen-2-yl)methyl]azanium
• SMILES: Cc1ccsc1C[NH+](C)Cc1nc2cc(-c3ccc(Cl)cc3)sc2c(=O)[nH]1
• InChI: InChI=1S/C20H18ClN3OS2/c1-12-7-8-26-17(12)10-24(2)11-18-22-15-9-16(27-19(15)20(25)23-18)13-3-5-14(21)6-4-13/h3-9H,10-11H2,1-2H3,(H,22,23,25)/p+1
• InChIKey: YKPLGLOPDDVFNI-UHFFFAOYSA-O
• XLogP: 3.89
• TPSA: 50.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.98
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [6-(4-chlorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methyl-methyl-[(3-methylthiophen-2-yl)methyl]azanium?

The IUPAC name of [6-(4-chlorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methyl-methyl-[(3-methylthiophen-2-yl)methyl]azanium (CID 135824666) is [6-(4-chlorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methyl-methyl-[(3-methylthiophen-2-yl)methyl]azanium.

What is the SMILES notation for [6-(4-chlorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methyl-methyl-[(3-methylthiophen-2-yl)methyl]azanium?

The canonical SMILES for [6-(4-chlorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methyl-methyl-[(3-methylthiophen-2-yl)methyl]azanium is Cc1ccsc1C[NH+](C)Cc1nc2cc(-c3ccc(Cl)cc3)sc2c(=O)[nH]1.

What is the InChIKey of [6-(4-chlorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methyl-methyl-[(3-methylthiophen-2-yl)methyl]azanium?

The InChIKey is YKPLGLOPDDVFNI-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H18ClN3OS2/c1-12-7-8-26-17(12)10-24(2)11-18-22-15-9-16(27-19(15)20(25)23-18)13-3-5-14(21)6-4-13/h3-9H,10-11H2,1-2H3,(H,22,23,25)/p+1.

What are the key properties of [6-(4-chlorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methyl-methyl-[(3-methylthiophen-2-yl)methyl]azanium?

[6-(4-chlorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methyl-methyl-[(3-methylthiophen-2-yl)methyl]azanium has a molecular weight of 416.98 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(4-chlorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methyl-methyl-[(3-methylthiophen-2-yl)methyl]azanium is sourced from PubChem (CID 135824666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).