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

C20H22ClF2N3O4S — CID 67197640

IUPAC1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]-4-(3-hydroxypropyl)piperidin-4-ol
SMILESO=S1(=O)Cc2nc(-c3cc(F)c(Cl)cc3F)nc(N3CCC(O)(CCCO)CC3)c2C1
InChIInChI=1S/C20H22ClF2N3O4S/c21-14-9-15(22)12(8-16(14)23)18-24-17-11-31(29,30)10-13(17)19(25-18)26-5-3-20(28,4-6-26)2-1-7-27/h8-9,27-28H,1-7,10-11H2
InChIKeyKQUFNGWWVSOXRU-UHFFFAOYSA-N
MW473.93 g/mol
LogP2.61
Rot. Bonds5

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

1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]-4-(3-hydroxypropyl)piperidin-4-ol (PubChem CID 67197640) has the molecular formula C20H22ClF2N3O4S and a molecular weight of 473.93 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]-4-(3-hydroxypropyl)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]-4-(3-hydroxypropyl)piperidin-4-ol
PubChem CID67197640
Molecular FormulaC20H22ClF2N3O4S
Molecular Weight473.93 g/mol
Exact Mass473.10
IUPAC Name1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]-4-(3-hydroxypropyl)piperidin-4-ol
SMILESO=S1(=O)Cc2nc(-c3cc(F)c(Cl)cc3F)nc(N3CCC(O)(CCCO)CC3)c2C1
InChIInChI=1S/C20H22ClF2N3O4S/c21-14-9-15(22)12(8-16(14)23)18-24-17-11-31(29,30)10-13(17)19(25-18)26-5-3-20(28,4-6-26)2-1-7-27/h8-9,27-28H,1-7,10-11H2
InChIKeyKQUFNGWWVSOXRU-UHFFFAOYSA-N
XLogP2.61
TPSA103.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.93
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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]-4-(3-hydroxypropyl)piperidin-4-ol with MolForge

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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]-4-(3-hydroxypropyl)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]-4-(3-hydroxypropyl)piperidin-4-ol (CID 67197640) is 1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]-4-(3-hydroxypropyl)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]-4-(3-hydroxypropyl)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]-4-(3-hydroxypropyl)piperidin-4-ol is O=S1(=O)Cc2nc(-c3cc(F)c(Cl)cc3F)nc(N3CCC(O)(CCCO)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]-4-(3-hydroxypropyl)piperidin-4-ol?
The InChIKey is KQUFNGWWVSOXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF2N3O4S/c21-14-9-15(22)12(8-16(14)23)18-24-17-11-31(29,30)10-13(17)19(25-18)26-5-3-20(28,4-6-26)2-1-7-27/h8-9,27-28H,1-7,10-11H2.
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]-4-(3-hydroxypropyl)piperidin-4-ol?
1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]-4-(3-hydroxypropyl)piperidin-4-ol has a molecular weight of 473.93 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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]-4-(3-hydroxypropyl)piperidin-4-ol is sourced from PubChem (CID 67197640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).