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

C18H18ClF2N3O3S — CID 71451373

IUPAC[1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperidin-4-yl]methanol
SMILESO=S1(=O)Cc2nc(-c3cc(F)c(Cl)cc3F)nc(N3CCC(CO)CC3)c2C1
InChIInChI=1S/C18H18ClF2N3O3S/c19-13-6-14(20)11(5-15(13)21)17-22-16-9-28(26,27)8-12(16)18(23-17)24-3-1-10(7-25)2-4-24/h5-6,10,25H,1-4,7-9H2
InChIKeyDVPXXFUJNMNQQR-UHFFFAOYSA-N
MW429.88 g/mol
LogP2.71
Rot. Bonds3

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

[1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperidin-4-yl]methanol (PubChem CID 71451373) has the molecular formula C18H18ClF2N3O3S and a molecular weight of 429.88 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-yl]methanol.

Molecular Properties

Compound Name[1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperidin-4-yl]methanol
PubChem CID71451373
Molecular FormulaC18H18ClF2N3O3S
Molecular Weight429.88 g/mol
Exact Mass429.07
IUPAC Name[1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperidin-4-yl]methanol
SMILESO=S1(=O)Cc2nc(-c3cc(F)c(Cl)cc3F)nc(N3CCC(CO)CC3)c2C1
InChIInChI=1S/C18H18ClF2N3O3S/c19-13-6-14(20)11(5-15(13)21)17-22-16-9-28(26,27)8-12(16)18(23-17)24-3-1-10(7-25)2-4-24/h5-6,10,25H,1-4,7-9H2
InChIKeyDVPXXFUJNMNQQR-UHFFFAOYSA-N
XLogP2.71
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.88
LogP ≤ 52.71
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-yl]methanol 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-yl]methanol?
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-yl]methanol (CID 71451373) is [1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperidin-4-yl]methanol.
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-yl]methanol?
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-yl]methanol is O=S1(=O)Cc2nc(-c3cc(F)c(Cl)cc3F)nc(N3CCC(CO)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-yl]methanol?
The InChIKey is DVPXXFUJNMNQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF2N3O3S/c19-13-6-14(20)11(5-15(13)21)17-22-16-9-28(26,27)8-12(16)18(23-17)24-3-1-10(7-25)2-4-24/h5-6,10,25H,1-4,7-9H2.
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-yl]methanol?
[1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperidin-4-yl]methanol has a molecular weight of 429.88 g/mol, XLogP of 2.71, 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]piperidin-4-yl]methanol is sourced from PubChem (CID 71451373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).