2-(4-chloro-2,5-difluorophenyl)-4-morpholin-4-yl-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide

C16H14ClF2N3O3S — CID 71454919

IUPAC2-(4-chloro-2,5-difluorophenyl)-4-morpholin-4-yl-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide
SMILESO=S1(=O)Cc2nc(-c3cc(F)c(Cl)cc3F)nc(N3CCOCC3)c2C1
InChIInChI=1S/C16H14ClF2N3O3S/c17-11-6-12(18)9(5-13(11)19)15-20-14-8-26(23,24)7-10(14)16(21-15)22-1-3-25-4-2-22/h5-6H,1-4,7-8H2
InChIKeyRRKYCAGPTITUAS-UHFFFAOYSA-N
MW401.82 g/mol
LogP2.34
Rot. Bonds2

About 2-(4-chloro-2,5-difluorophenyl)-4-morpholin-4-yl-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide

2-(4-chloro-2,5-difluorophenyl)-4-morpholin-4-yl-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide (PubChem CID 71454919) has the molecular formula C16H14ClF2N3O3S and a molecular weight of 401.82 g/mol. Its IUPAC name is 2-(4-chloro-2,5-difluorophenyl)-4-morpholin-4-yl-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide.

Molecular Properties

Compound Name2-(4-chloro-2,5-difluorophenyl)-4-morpholin-4-yl-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide
PubChem CID71454919
Molecular FormulaC16H14ClF2N3O3S
Molecular Weight401.82 g/mol
Exact Mass401.04
IUPAC Name2-(4-chloro-2,5-difluorophenyl)-4-morpholin-4-yl-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide
SMILESO=S1(=O)Cc2nc(-c3cc(F)c(Cl)cc3F)nc(N3CCOCC3)c2C1
InChIInChI=1S/C16H14ClF2N3O3S/c17-11-6-12(18)9(5-13(11)19)15-20-14-8-26(23,24)7-10(14)16(21-15)22-1-3-25-4-2-22/h5-6H,1-4,7-8H2
InChIKeyRRKYCAGPTITUAS-UHFFFAOYSA-N
XLogP2.34
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.82
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
2-[1-[2-(4-Chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperidin-4-yl]acetamide
CID 67196960
1-[2-(4-Chloro-2,5-difluorophenyl)-6,6-dioxido-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperidin-4-ol
CID 67199175
1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]-N,N-dimethylpiperidine-4-carboxamide
CID 71449566
[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
4-[2-(4-Chloro-2,5-difluorophenyl)-5,6-dihydrothieno[2,3-d]pyrimidin-4-yl]morpholine
CID 71451375
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
1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]-N-methylpiperidine-4-carboxamide
CID 71456701
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
4-[2-(4-Chloro-2,5-difluorophenyl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]morpholine
CID 71456703
1-[2-(4-Chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperidine-4-carboxamide
CID 71458546
4-[2-(4-Chloro-2,5-difluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]morpholine
CID 71458547

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2,5-difluorophenyl)-4-morpholin-4-yl-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide?
The IUPAC name of 2-(4-chloro-2,5-difluorophenyl)-4-morpholin-4-yl-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide (CID 71454919) is 2-(4-chloro-2,5-difluorophenyl)-4-morpholin-4-yl-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide.
What is the SMILES notation for 2-(4-chloro-2,5-difluorophenyl)-4-morpholin-4-yl-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide?
The canonical SMILES for 2-(4-chloro-2,5-difluorophenyl)-4-morpholin-4-yl-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide is O=S1(=O)Cc2nc(-c3cc(F)c(Cl)cc3F)nc(N3CCOCC3)c2C1.
What is the InChIKey of 2-(4-chloro-2,5-difluorophenyl)-4-morpholin-4-yl-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide?
The InChIKey is RRKYCAGPTITUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF2N3O3S/c17-11-6-12(18)9(5-13(11)19)15-20-14-8-26(23,24)7-10(14)16(21-15)22-1-3-25-4-2-22/h5-6H,1-4,7-8H2.
What are the key properties of 2-(4-chloro-2,5-difluorophenyl)-4-morpholin-4-yl-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide?
2-(4-chloro-2,5-difluorophenyl)-4-morpholin-4-yl-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide has a molecular weight of 401.82 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2,5-difluorophenyl)-4-morpholin-4-yl-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide is sourced from PubChem (CID 71454919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).