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

C17H16ClF2N3O3S — CID 67199175

IUPAC1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperidin-4-ol
SMILESO=S1(=O)Cc2nc(-c3cc(F)c(Cl)cc3F)nc(N3CCC(O)CC3)c2C1
InChIInChI=1S/C17H16ClF2N3O3S/c18-12-6-13(19)10(5-14(12)20)16-21-15-8-27(25,26)7-11(15)17(22-16)23-3-1-9(24)2-4-23/h5-6,9,24H,1-4,7-8H2
InChIKeyVHPGHGLUXZTITL-UHFFFAOYSA-N
MW415.85 g/mol
LogP2.46
Rot. Bonds2

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

1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperidin-4-ol (PubChem CID 67199175) has the molecular formula C17H16ClF2N3O3S and a molecular weight of 415.85 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]piperidin-4-ol.

Molecular Properties

Compound Name1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperidin-4-ol
PubChem CID67199175
Molecular FormulaC17H16ClF2N3O3S
Molecular Weight415.85 g/mol
Exact Mass415.06
IUPAC Name1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperidin-4-ol
SMILESO=S1(=O)Cc2nc(-c3cc(F)c(Cl)cc3F)nc(N3CCC(O)CC3)c2C1
InChIInChI=1S/C17H16ClF2N3O3S/c18-12-6-13(19)10(5-14(12)20)16-21-15-8-27(25,26)7-11(15)17(22-16)23-3-1-9(24)2-4-23/h5-6,9,24H,1-4,7-8H2
InChIKeyVHPGHGLUXZTITL-UHFFFAOYSA-N
XLogP2.46
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.85
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperidin-4-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]piperidin-4-ol?
The IUPAC name of 1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperidin-4-ol (CID 67199175) is 1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperidin-4-ol.
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]piperidin-4-ol?
The canonical SMILES for 1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperidin-4-ol is O=S1(=O)Cc2nc(-c3cc(F)c(Cl)cc3F)nc(N3CCC(O)CC3)c2C1.
What is the InChIKey of 1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperidin-4-ol?
The InChIKey is VHPGHGLUXZTITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF2N3O3S/c18-12-6-13(19)10(5-14(12)20)16-21-15-8-27(25,26)7-11(15)17(22-16)23-3-1-9(24)2-4-23/h5-6,9,24H,1-4,7-8H2.
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]piperidin-4-ol?
1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperidin-4-ol has a molecular weight of 415.85 g/mol, XLogP of 2.46, 2 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]piperidin-4-ol is sourced from PubChem (CID 67199175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).