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

C18H18ClF2N5O3S — CID 71456700

IUPAC2-[4-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]acetamide
SMILESNC(=O)CN1CCN(c2nc(-c3cc(F)c(Cl)cc3F)nc3c2CS(=O)(=O)C3)CC1
InChIInChI=1S/C18H18ClF2N5O3S/c19-12-6-13(20)10(5-14(12)21)17-23-15-9-30(28,29)8-11(15)18(24-17)26-3-1-25(2-4-26)7-16(22)27/h5-6H,1-4,7-9H2,(H2,22,27)
InChIKeyWQXCMIBSUCPDPZ-UHFFFAOYSA-N
MW457.89 g/mol
LogP1.11
Rot. Bonds4

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

2-[4-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]acetamide (PubChem CID 71456700) has the molecular formula C18H18ClF2N5O3S and a molecular weight of 457.89 g/mol. Its IUPAC name is 2-[4-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]acetamide
PubChem CID71456700
Molecular FormulaC18H18ClF2N5O3S
Molecular Weight457.89 g/mol
Exact Mass457.08
IUPAC Name2-[4-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]acetamide
SMILESNC(=O)CN1CCN(c2nc(-c3cc(F)c(Cl)cc3F)nc3c2CS(=O)(=O)C3)CC1
InChIInChI=1S/C18H18ClF2N5O3S/c19-12-6-13(20)10(5-14(12)21)17-23-15-9-30(28,29)8-11(15)18(24-17)26-3-1-25(2-4-26)7-16(22)27/h5-6H,1-4,7-9H2,(H2,22,27)
InChIKeyWQXCMIBSUCPDPZ-UHFFFAOYSA-N
XLogP1.11
TPSA109.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.89
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]acetamide?
The IUPAC name of 2-[4-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]acetamide (CID 71456700) is 2-[4-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]acetamide.
What is the SMILES notation for 2-[4-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]acetamide?
The canonical SMILES for 2-[4-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]acetamide is NC(=O)CN1CCN(c2nc(-c3cc(F)c(Cl)cc3F)nc3c2CS(=O)(=O)C3)CC1.
What is the InChIKey of 2-[4-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]acetamide?
The InChIKey is WQXCMIBSUCPDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF2N5O3S/c19-12-6-13(20)10(5-14(12)21)17-23-15-9-30(28,29)8-11(15)18(24-17)26-3-1-25(2-4-26)7-16(22)27/h5-6H,1-4,7-9H2,(H2,22,27).
What are the key properties of 2-[4-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]acetamide?
2-[4-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]acetamide has a molecular weight of 457.89 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]acetamide is sourced from PubChem (CID 71456700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).