5-cyclopropyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

C18H19N3O2S2 — CID 4781820

IUPAC5-cyclopropyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SCc2c(C)noc2C)nc2scc(C3CC3)c2c1=O
InChIInChI=1S/C18H19N3O2S2/c1-4-7-21-17(22)15-14(12-5-6-12)9-24-16(15)19-18(21)25-8-13-10(2)20-23-11(13)3/h4,9,12H,1,5-8H2,2-3H3
InChIKeyDBWFZHBQNCNLPP-UHFFFAOYSA-N
MW373.50 g/mol
LogP4.42
Rot. Bonds6

About 5-cyclopropyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

5-cyclopropyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (PubChem CID 4781820) has the molecular formula C18H19N3O2S2 and a molecular weight of 373.50 g/mol. Its IUPAC name is 5-cyclopropyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-cyclopropyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
PubChem CID4781820
Molecular FormulaC18H19N3O2S2
Molecular Weight373.50 g/mol
Exact Mass373.09
IUPAC Name5-cyclopropyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SCc2c(C)noc2C)nc2scc(C3CC3)c2c1=O
InChIInChI=1S/C18H19N3O2S2/c1-4-7-21-17(22)15-14(12-5-6-12)9-24-16(15)19-18(21)25-8-13-10(2)20-23-11(13)3/h4,9,12H,1,5-8H2,2-3H3
InChIKeyDBWFZHBQNCNLPP-UHFFFAOYSA-N
XLogP4.42
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-cyclopropyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (CID 4781820) is 5-cyclopropyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-cyclopropyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-cyclopropyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is C=CCn1c(SCc2c(C)noc2C)nc2scc(C3CC3)c2c1=O.
What is the InChIKey of 5-cyclopropyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is DBWFZHBQNCNLPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S2/c1-4-7-21-17(22)15-14(12-5-6-12)9-24-16(15)19-18(21)25-8-13-10(2)20-23-11(13)3/h4,9,12H,1,5-8H2,2-3H3.
What are the key properties of 5-cyclopropyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
5-cyclopropyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 373.50 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 4781820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).