2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-(3-ethoxypropyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

C19H25N3O3S2 — CID 7359977

IUPAC2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-(3-ethoxypropyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCCOCCCn1c(SCc2c(C)noc2C)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C19H25N3O3S2/c1-6-24-9-7-8-22-18(23)16-11(2)14(5)27-17(16)20-19(22)26-10-15-12(3)21-25-13(15)4/h6-10H2,1-5H3
InChIKeyKZSCZCJYSBMBRM-UHFFFAOYSA-N
MW407.56 g/mol
LogP4.40
Rot. Bonds8

About 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-(3-ethoxypropyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-(3-ethoxypropyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (PubChem CID 7359977) has the molecular formula C19H25N3O3S2 and a molecular weight of 407.56 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-(3-ethoxypropyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-(3-ethoxypropyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
PubChem CID7359977
Molecular FormulaC19H25N3O3S2
Molecular Weight407.56 g/mol
Exact Mass407.13
IUPAC Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-(3-ethoxypropyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCCOCCCn1c(SCc2c(C)noc2C)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C19H25N3O3S2/c1-6-24-9-7-8-22-18(23)16-11(2)14(5)27-17(16)20-19(22)26-10-15-12(3)21-25-13(15)4/h6-10H2,1-5H3
InChIKeyKZSCZCJYSBMBRM-UHFFFAOYSA-N
XLogP4.40
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-(3-ethoxypropyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-(3-ethoxypropyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (CID 7359977) is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-(3-ethoxypropyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-(3-ethoxypropyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-(3-ethoxypropyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is CCOCCCn1c(SCc2c(C)noc2C)nc2sc(C)c(C)c2c1=O.
What is the InChIKey of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-(3-ethoxypropyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is KZSCZCJYSBMBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3S2/c1-6-24-9-7-8-22-18(23)16-11(2)14(5)27-17(16)20-19(22)26-10-15-12(3)21-25-13(15)4/h6-10H2,1-5H3.
What are the key properties of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-(3-ethoxypropyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-(3-ethoxypropyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 407.56 g/mol, XLogP of 4.40, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-(3-ethoxypropyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 7359977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).