4-[(6R)-7-[4-chloro-3-(difluoromethyl)benzoyl]-6-methyl-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide

C24H21ClF2N4O3S — CID 155102114

About 4-[(6R)-7-[4-chloro-3-(difluoromethyl)benzoyl]-6-methyl-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide

4-[(6R)-7-[4-chloro-3-(difluoromethyl)benzoyl]-6-methyl-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide (PubChem CID 155102114) has the molecular formula C24H21ClF2N4O3S and a molecular weight of 518.97 g/mol. Its IUPAC name is 4-[(6R)-7-[4-chloro-3-(difluoromethyl)benzoyl]-6-methyl-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[(6R)-7-[4-chloro-3-(difluoromethyl)benzoyl]-6-methyl-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
• PubChem CID: 155102114
• Molecular Formula: C24H21ClF2N4O3S
• Molecular Weight: 518.97 g/mol
• Exact Mass: 518.10
• IUPAC Name: 4-[(6R)-7-[4-chloro-3-(difluoromethyl)benzoyl]-6-methyl-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
• SMILES: CNC(=O)c1ccc(-n2c(=S)[nH]c3c(c2=O)C[C@@H](C)N(C(=O)c2ccc(Cl)c(C(F)F)c2)C3)cc1
• InChI: InChI=1S/C24H21ClF2N4O3S/c1-12-9-17-19(11-30(12)22(33)14-5-8-18(25)16(10-14)20(26)27)29-24(35)31(23(17)34)15-6-3-13(4-7-15)21(32)28-2/h3-8,10,12,20H,9,11H2,1-2H3,(H,28,32)(H,29,35)/t12-/m1/s1
• InChIKey: XJACTPYTWBVSQZ-GFCCVEGCSA-N
• XLogP: 4.43
• TPSA: 87.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.97
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(6R)-7-[4-chloro-3-(difluoromethyl)benzoyl]-6-methyl-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?

The IUPAC name of 4-[(6R)-7-[4-chloro-3-(difluoromethyl)benzoyl]-6-methyl-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide (CID 155102114) is 4-[(6R)-7-[4-chloro-3-(difluoromethyl)benzoyl]-6-methyl-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide.

What is the SMILES notation for 4-[(6R)-7-[4-chloro-3-(difluoromethyl)benzoyl]-6-methyl-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?

The canonical SMILES for 4-[(6R)-7-[4-chloro-3-(difluoromethyl)benzoyl]-6-methyl-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide is CNC(=O)c1ccc(-n2c(=S)[nH]c3c(c2=O)C[C@@H](C)N(C(=O)c2ccc(Cl)c(C(F)F)c2)C3)cc1.

What is the InChIKey of 4-[(6R)-7-[4-chloro-3-(difluoromethyl)benzoyl]-6-methyl-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?

The InChIKey is XJACTPYTWBVSQZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C24H21ClF2N4O3S/c1-12-9-17-19(11-30(12)22(33)14-5-8-18(25)16(10-14)20(26)27)29-24(35)31(23(17)34)15-6-3-13(4-7-15)21(32)28-2/h3-8,10,12,20H,9,11H2,1-2H3,(H,28,32)(H,29,35)/t12-/m1/s1.

What are the key properties of 4-[(6R)-7-[4-chloro-3-(difluoromethyl)benzoyl]-6-methyl-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?

4-[(6R)-7-[4-chloro-3-(difluoromethyl)benzoyl]-6-methyl-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide has a molecular weight of 518.97 g/mol, XLogP of 4.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6R)-7-[4-chloro-3-(difluoromethyl)benzoyl]-6-methyl-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide is sourced from PubChem (CID 155102114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).