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

C20H21ClF2N4O3S — CID 71449566

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

1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]-N,N-dimethylpiperidine-4-carboxamide (PubChem CID 71449566) has the molecular formula C20H21ClF2N4O3S and a molecular weight of 470.93 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,N-dimethylpiperidine-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,N-dimethylpiperidine-4-carboxamide
• PubChem CID: 71449566
• Molecular Formula: C20H21ClF2N4O3S
• Molecular Weight: 470.93 g/mol
• Exact Mass: 470.10
• IUPAC Name: 1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]-N,N-dimethylpiperidine-4-carboxamide
• SMILES: CN(C)C(=O)C1CCN(c2nc(-c3cc(F)c(Cl)cc3F)nc3c2CS(=O)(=O)C3)CC1
• InChI: InChI=1S/C20H21ClF2N4O3S/c1-26(2)20(28)11-3-5-27(6-4-11)19-13-9-31(29,30)10-17(13)24-18(25-19)12-7-16(23)14(21)8-15(12)22/h7-8,11H,3-6,9-10H2,1-2H3
• InChIKey: AHDLBQCSXWLNPI-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 83.47 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.93
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	0
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,N-dimethylpiperidine-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,N-dimethylpiperidine-4-carboxamide (CID 71449566) is 1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]-N,N-dimethylpiperidine-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,N-dimethylpiperidine-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,N-dimethylpiperidine-4-carboxamide is CN(C)C(=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,N-dimethylpiperidine-4-carboxamide?

The InChIKey is AHDLBQCSXWLNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF2N4O3S/c1-26(2)20(28)11-3-5-27(6-4-11)19-13-9-31(29,30)10-17(13)24-18(25-19)12-7-16(23)14(21)8-15(12)22/h7-8,11H,3-6,9-10H2,1-2H3.

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,N-dimethylpiperidine-4-carboxamide?

1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]-N,N-dimethylpiperidine-4-carboxamide has a molecular weight of 470.93 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 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,N-dimethylpiperidine-4-carboxamide is sourced from PubChem (CID 71449566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).