1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]-N-methylpiperidine-4-carboxamide

C19H19ClF2N4O3S — CID 71456701

About 1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]-N-methylpiperidine-4-carboxamide

1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]-N-methylpiperidine-4-carboxamide (PubChem CID 71456701) has the molecular formula C19H19ClF2N4O3S and a molecular weight of 456.90 g/mol. Its IUPAC name is 1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]-N-methylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]-N-methylpiperidine-4-carboxamide
• PubChem CID: 71456701
• Molecular Formula: C19H19ClF2N4O3S
• Molecular Weight: 456.90 g/mol
• Exact Mass: 456.08
• IUPAC Name: 1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]-N-methylpiperidine-4-carboxamide
• SMILES: CNC(=O)C1CCN(c2nc(-c3cc(F)c(Cl)cc3F)nc3c2CS(=O)(=O)C3)CC1
• InChI: InChI=1S/C19H19ClF2N4O3S/c1-23-19(27)10-2-4-26(5-3-10)18-12-8-30(28,29)9-16(12)24-17(25-18)11-6-15(22)13(20)7-14(11)21/h6-7,10H,2-5,8-9H2,1H3,(H,23,27)
• InChIKey: KKJMVQUBLXOSGK-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 92.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.90
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]-N-methylpiperidine-4-carboxamide?

The IUPAC name of 1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]-N-methylpiperidine-4-carboxamide (CID 71456701) is 1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]-N-methylpiperidine-4-carboxamide.

What is the SMILES notation for 1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]-N-methylpiperidine-4-carboxamide?

The canonical SMILES for 1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]-N-methylpiperidine-4-carboxamide is CNC(=O)C1CCN(c2nc(-c3cc(F)c(Cl)cc3F)nc3c2CS(=O)(=O)C3)CC1.

What is the InChIKey of 1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]-N-methylpiperidine-4-carboxamide?

The InChIKey is KKJMVQUBLXOSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF2N4O3S/c1-23-19(27)10-2-4-26(5-3-10)18-12-8-30(28,29)9-16(12)24-17(25-18)11-6-15(22)13(20)7-14(11)21/h6-7,10H,2-5,8-9H2,1H3,(H,23,27).

What are the key properties of 1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]-N-methylpiperidine-4-carboxamide?

1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]-N-methylpiperidine-4-carboxamide has a molecular weight of 456.90 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 71456701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).