2-[4-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]acetamide;hydrochloride

C18H19Cl2F2N5O3S — CID 71477682

About 2-[4-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]acetamide;hydrochloride

2-[4-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]acetamide;hydrochloride (PubChem CID 71477682) has the molecular formula C18H19Cl2F2N5O3S and a molecular weight of 494.35 g/mol. Its IUPAC name is 2-[4-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]acetamide;hydrochloride.

Molecular Properties

• Compound Name: 2-[4-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]acetamide;hydrochloride
• PubChem CID: 71477682
• Molecular Formula: C18H19Cl2F2N5O3S
• Molecular Weight: 494.35 g/mol
• Exact Mass: 493.06
• IUPAC Name: 2-[4-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]acetamide;hydrochloride
• SMILES: Cl.NC(=O)CN1CCN(c2nc(-c3cc(F)c(Cl)cc3F)nc3c2CS(=O)(=O)C3)CC1
• InChI: InChI=1S/C18H18ClF2N5O3S.ClH/c19-12-6-13(20)10(5-14(12)21)17-23-15-9-30(28,29)8-11(15)18(24-17)26-3-1-25(2-4-26)7-16(22)27;/h5-6H,1-4,7-9H2,(H2,22,27);1H
• InChIKey: IVUFGSGXSLRIPV-UHFFFAOYSA-N
• XLogP: 1.53
• TPSA: 109.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.35
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]acetamide;hydrochloride?

The IUPAC name of 2-[4-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]acetamide;hydrochloride (CID 71477682) is 2-[4-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]acetamide;hydrochloride.

What is the SMILES notation for 2-[4-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]acetamide;hydrochloride?

The canonical SMILES for 2-[4-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]acetamide;hydrochloride is Cl.NC(=O)CN1CCN(c2nc(-c3cc(F)c(Cl)cc3F)nc3c2CS(=O)(=O)C3)CC1.

What is the InChIKey of 2-[4-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]acetamide;hydrochloride?

The InChIKey is IVUFGSGXSLRIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF2N5O3S.ClH/c19-12-6-13(20)10(5-14(12)21)17-23-15-9-30(28,29)8-11(15)18(24-17)26-3-1-25(2-4-26)7-16(22)27;/h5-6H,1-4,7-9H2,(H2,22,27);1H.

What are the key properties of 2-[4-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]acetamide;hydrochloride?

2-[4-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]acetamide;hydrochloride has a molecular weight of 494.35 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]acetamide;hydrochloride is sourced from PubChem (CID 71477682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).