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

C20H21ClF2N4O3S — CID 11619762

IUPAC3-[1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperidin-4-yl]propanamide
SMILESNC(=O)CCC1CCN(c2nc(-c3cc(F)c(Cl)cc3F)nc3c2CS(=O)(=O)C3)CC1
InChIInChI=1S/C20H21ClF2N4O3S/c21-14-8-15(22)12(7-16(14)23)19-25-17-10-31(29,30)9-13(17)20(26-19)27-5-3-11(4-6-27)1-2-18(24)28/h7-8,11H,1-6,9-10H2,(H2,24,28)
InChIKeyMKDDERDXWHQKGP-UHFFFAOYSA-N
MW470.93 g/mol
LogP2.99
Rot. Bonds5

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

3-[1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperidin-4-yl]propanamide (PubChem CID 11619762) has the molecular formula C20H21ClF2N4O3S and a molecular weight of 470.93 g/mol. Its IUPAC name is 3-[1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperidin-4-yl]propanamide.

Molecular Properties

Compound Name3-[1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperidin-4-yl]propanamide
PubChem CID11619762
Molecular FormulaC20H21ClF2N4O3S
Molecular Weight470.93 g/mol
Exact Mass470.10
IUPAC Name3-[1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperidin-4-yl]propanamide
SMILESNC(=O)CCC1CCN(c2nc(-c3cc(F)c(Cl)cc3F)nc3c2CS(=O)(=O)C3)CC1
InChIInChI=1S/C20H21ClF2N4O3S/c21-14-8-15(22)12(7-16(14)23)19-25-17-10-31(29,30)9-13(17)20(26-19)27-5-3-11(4-6-27)1-2-18(24)28/h7-8,11H,1-6,9-10H2,(H2,24,28)
InChIKeyMKDDERDXWHQKGP-UHFFFAOYSA-N
XLogP2.99
TPSA106.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.93
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperidin-4-yl]propanamide?
The IUPAC name of 3-[1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperidin-4-yl]propanamide (CID 11619762) is 3-[1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperidin-4-yl]propanamide.
What is the SMILES notation for 3-[1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperidin-4-yl]propanamide?
The canonical SMILES for 3-[1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperidin-4-yl]propanamide is NC(=O)CCC1CCN(c2nc(-c3cc(F)c(Cl)cc3F)nc3c2CS(=O)(=O)C3)CC1.
What is the InChIKey of 3-[1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperidin-4-yl]propanamide?
The InChIKey is MKDDERDXWHQKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF2N4O3S/c21-14-8-15(22)12(7-16(14)23)19-25-17-10-31(29,30)9-13(17)20(26-19)27-5-3-11(4-6-27)1-2-18(24)28/h7-8,11H,1-6,9-10H2,(H2,24,28).
What are the key properties of 3-[1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperidin-4-yl]propanamide?
3-[1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperidin-4-yl]propanamide has a molecular weight of 470.93 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperidin-4-yl]propanamide is sourced from PubChem (CID 11619762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).