2-[2-[3-(2-methoxyethoxy)phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-6,7-dihydrothieno[3,2-d]pyrimidine 5-oxide

C21H22N4O4S — CID 175999322

IUPAC2-[2-[3-(2-methoxyethoxy)phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-6,7-dihydrothieno[3,2-d]pyrimidine 5-oxide
SMILESCOCCOc1cccc(-c2nc3c(o2)CCN(c2ncc4c(n2)CCS4=O)C3)c1
InChIInChI=1S/C21H22N4O4S/c1-27-8-9-28-15-4-2-3-14(11-15)20-23-17-13-25(7-5-18(17)29-20)21-22-12-19-16(24-21)6-10-30(19)26/h2-4,11-12H,5-10,13H2,1H3
InChIKeyDMLPRDMMOUCRHA-UHFFFAOYSA-N
MW426.50 g/mol
LogP2.38
Rot. Bonds6

About 2-[2-[3-(2-methoxyethoxy)phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-6,7-dihydrothieno[3,2-d]pyrimidine 5-oxide

2-[2-[3-(2-methoxyethoxy)phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-6,7-dihydrothieno[3,2-d]pyrimidine 5-oxide (PubChem CID 175999322) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is 2-[2-[3-(2-methoxyethoxy)phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-6,7-dihydrothieno[3,2-d]pyrimidine 5-oxide.

Molecular Properties

Compound Name2-[2-[3-(2-methoxyethoxy)phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-6,7-dihydrothieno[3,2-d]pyrimidine 5-oxide
PubChem CID175999322
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC Name2-[2-[3-(2-methoxyethoxy)phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-6,7-dihydrothieno[3,2-d]pyrimidine 5-oxide
SMILESCOCCOc1cccc(-c2nc3c(o2)CCN(c2ncc4c(n2)CCS4=O)C3)c1
InChIInChI=1S/C21H22N4O4S/c1-27-8-9-28-15-4-2-3-14(11-15)20-23-17-13-25(7-5-18(17)29-20)21-22-12-19-16(24-21)6-10-30(19)26/h2-4,11-12H,5-10,13H2,1H3
InChIKeyDMLPRDMMOUCRHA-UHFFFAOYSA-N
XLogP2.38
TPSA90.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[2-[3-(2-methoxyethoxy)phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-6,7-dihydrothieno[3,2-d]pyrimidine 5-oxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(2-methoxyethoxy)phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-6,7-dihydrothieno[3,2-d]pyrimidine 5-oxide?
The IUPAC name of 2-[2-[3-(2-methoxyethoxy)phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-6,7-dihydrothieno[3,2-d]pyrimidine 5-oxide (CID 175999322) is 2-[2-[3-(2-methoxyethoxy)phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-6,7-dihydrothieno[3,2-d]pyrimidine 5-oxide.
What is the SMILES notation for 2-[2-[3-(2-methoxyethoxy)phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-6,7-dihydrothieno[3,2-d]pyrimidine 5-oxide?
The canonical SMILES for 2-[2-[3-(2-methoxyethoxy)phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-6,7-dihydrothieno[3,2-d]pyrimidine 5-oxide is COCCOc1cccc(-c2nc3c(o2)CCN(c2ncc4c(n2)CCS4=O)C3)c1.
What is the InChIKey of 2-[2-[3-(2-methoxyethoxy)phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-6,7-dihydrothieno[3,2-d]pyrimidine 5-oxide?
The InChIKey is DMLPRDMMOUCRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-27-8-9-28-15-4-2-3-14(11-15)20-23-17-13-25(7-5-18(17)29-20)21-22-12-19-16(24-21)6-10-30(19)26/h2-4,11-12H,5-10,13H2,1H3.
What are the key properties of 2-[2-[3-(2-methoxyethoxy)phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-6,7-dihydrothieno[3,2-d]pyrimidine 5-oxide?
2-[2-[3-(2-methoxyethoxy)phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-6,7-dihydrothieno[3,2-d]pyrimidine 5-oxide has a molecular weight of 426.50 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(2-methoxyethoxy)phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-6,7-dihydrothieno[3,2-d]pyrimidine 5-oxide is sourced from PubChem (CID 175999322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).