7-(4,5-dichlorothiophene-2-carbonyl)-3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

C22H22Cl2N4O4S2 — CID 167416388

About 7-(4,5-dichlorothiophene-2-carbonyl)-3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

7-(4,5-dichlorothiophene-2-carbonyl)-3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 167416388) has the molecular formula C22H22Cl2N4O4S2 and a molecular weight of 541.48 g/mol. Its IUPAC name is 7-(4,5-dichlorothiophene-2-carbonyl)-3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 7-(4,5-dichlorothiophene-2-carbonyl)-3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
• PubChem CID: 167416388
• Molecular Formula: C22H22Cl2N4O4S2
• Molecular Weight: 541.48 g/mol
• Exact Mass: 540.05
• IUPAC Name: 7-(4,5-dichlorothiophene-2-carbonyl)-3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
• SMILES: CC(C)Nc1nc2c(c(=O)n1-c1ccc(S(C)(=O)=O)cc1)CCN(C(=O)c1cc(Cl)c(Cl)s1)C2
• InChI: InChI=1S/C22H22Cl2N4O4S2/c1-12(2)25-22-26-17-11-27(21(30)18-10-16(23)19(24)33-18)9-8-15(17)20(29)28(22)13-4-6-14(7-5-13)34(3,31)32/h4-7,10,12H,8-9,11H2,1-3H3,(H,25,26)
• InChIKey: IACBUYWJHBMZJI-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 101.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.48
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-(4,5-dichlorothiophene-2-carbonyl)-3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?

The IUPAC name of 7-(4,5-dichlorothiophene-2-carbonyl)-3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (CID 167416388) is 7-(4,5-dichlorothiophene-2-carbonyl)-3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.

What is the SMILES notation for 7-(4,5-dichlorothiophene-2-carbonyl)-3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?

The canonical SMILES for 7-(4,5-dichlorothiophene-2-carbonyl)-3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is CC(C)Nc1nc2c(c(=O)n1-c1ccc(S(C)(=O)=O)cc1)CCN(C(=O)c1cc(Cl)c(Cl)s1)C2.

What is the InChIKey of 7-(4,5-dichlorothiophene-2-carbonyl)-3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?

The InChIKey is IACBUYWJHBMZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N4O4S2/c1-12(2)25-22-26-17-11-27(21(30)18-10-16(23)19(24)33-18)9-8-15(17)20(29)28(22)13-4-6-14(7-5-13)34(3,31)32/h4-7,10,12H,8-9,11H2,1-3H3,(H,25,26).

What are the key properties of 7-(4,5-dichlorothiophene-2-carbonyl)-3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?

7-(4,5-dichlorothiophene-2-carbonyl)-3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 541.48 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4,5-dichlorothiophene-2-carbonyl)-3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 167416388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).