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

C18H17ClF2N4O3S — CID 71458546

IUPAC1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(c2nc(-c3cc(F)c(Cl)cc3F)nc3c2CS(=O)(=O)C3)CC1
InChIInChI=1S/C18H17ClF2N4O3S/c19-12-6-13(20)10(5-14(12)21)17-23-15-8-29(27,28)7-11(15)18(24-17)25-3-1-9(2-4-25)16(22)26/h5-6,9H,1-4,7-8H2,(H2,22,26)
InChIKeyYJBWACABBPCMSU-UHFFFAOYSA-N
MW442.88 g/mol
LogP2.21
Rot. Bonds3

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

1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperidine-4-carboxamide (PubChem CID 71458546) has the molecular formula C18H17ClF2N4O3S and a molecular weight of 442.88 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]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperidine-4-carboxamide
PubChem CID71458546
Molecular FormulaC18H17ClF2N4O3S
Molecular Weight442.88 g/mol
Exact Mass442.07
IUPAC Name1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(c2nc(-c3cc(F)c(Cl)cc3F)nc3c2CS(=O)(=O)C3)CC1
InChIInChI=1S/C18H17ClF2N4O3S/c19-12-6-13(20)10(5-14(12)21)17-23-15-8-29(27,28)7-11(15)18(24-17)25-3-1-9(2-4-25)16(22)26/h5-6,9H,1-4,7-8H2,(H2,22,26)
InChIKeyYJBWACABBPCMSU-UHFFFAOYSA-N
XLogP2.21
TPSA106.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.88
LogP ≤ 52.21
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]piperidine-4-carboxamide 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]piperidine-4-carboxamide?
The IUPAC name of 1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperidine-4-carboxamide (CID 71458546) is 1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperidine-4-carboxamide.
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]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperidine-4-carboxamide is NC(=O)C1CCN(c2nc(-c3cc(F)c(Cl)cc3F)nc3c2CS(=O)(=O)C3)CC1.
What is the InChIKey of 1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperidine-4-carboxamide?
The InChIKey is YJBWACABBPCMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF2N4O3S/c19-12-6-13(20)10(5-14(12)21)17-23-15-8-29(27,28)7-11(15)18(24-17)25-3-1-9(2-4-25)16(22)26/h5-6,9H,1-4,7-8H2,(H2,22,26).
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]piperidine-4-carboxamide?
1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperidine-4-carboxamide has a molecular weight of 442.88 g/mol, XLogP of 2.21, 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]piperidine-4-carboxamide is sourced from PubChem (CID 71458546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).