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

C19H20ClF2N3O3S — CID 71456702

IUPAC2-[1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperidin-4-yl]ethanol
SMILESO=S1(=O)Cc2nc(-c3cc(F)c(Cl)cc3F)nc(N3CCC(CCO)CC3)c2C1
InChIInChI=1S/C19H20ClF2N3O3S/c20-14-8-15(21)12(7-16(14)22)18-23-17-10-29(27,28)9-13(17)19(24-18)25-4-1-11(2-5-25)3-6-26/h7-8,11,26H,1-6,9-10H2
InChIKeyNKKFFSLGVJNWJZ-UHFFFAOYSA-N
MW443.90 g/mol
LogP3.10
Rot. Bonds4

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

2-[1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperidin-4-yl]ethanol (PubChem CID 71456702) has the molecular formula C19H20ClF2N3O3S and a molecular weight of 443.90 g/mol. Its IUPAC name is 2-[1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperidin-4-yl]ethanol.

Molecular Properties

Compound Name2-[1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperidin-4-yl]ethanol
PubChem CID71456702
Molecular FormulaC19H20ClF2N3O3S
Molecular Weight443.90 g/mol
Exact Mass443.09
IUPAC Name2-[1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperidin-4-yl]ethanol
SMILESO=S1(=O)Cc2nc(-c3cc(F)c(Cl)cc3F)nc(N3CCC(CCO)CC3)c2C1
InChIInChI=1S/C19H20ClF2N3O3S/c20-14-8-15(21)12(7-16(14)22)18-23-17-10-29(27,28)9-13(17)19(24-18)25-4-1-11(2-5-25)3-6-26/h7-8,11,26H,1-6,9-10H2
InChIKeyNKKFFSLGVJNWJZ-UHFFFAOYSA-N
XLogP3.10
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.90
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperidin-4-yl]ethanol?
The IUPAC name of 2-[1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperidin-4-yl]ethanol (CID 71456702) is 2-[1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperidin-4-yl]ethanol.
What is the SMILES notation for 2-[1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperidin-4-yl]ethanol?
The canonical SMILES for 2-[1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperidin-4-yl]ethanol is O=S1(=O)Cc2nc(-c3cc(F)c(Cl)cc3F)nc(N3CCC(CCO)CC3)c2C1.
What is the InChIKey of 2-[1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperidin-4-yl]ethanol?
The InChIKey is NKKFFSLGVJNWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF2N3O3S/c20-14-8-15(21)12(7-16(14)22)18-23-17-10-29(27,28)9-13(17)19(24-18)25-4-1-11(2-5-25)3-6-26/h7-8,11,26H,1-6,9-10H2.
What are the key properties of 2-[1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperidin-4-yl]ethanol?
2-[1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperidin-4-yl]ethanol has a molecular weight of 443.90 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperidin-4-yl]ethanol is sourced from PubChem (CID 71456702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).