2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one

C19H17N3O2S3 — CID 8850718

IUPAC2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SCc2c(C)noc2C)nc2scc(-c3cccs3)c2c1=O
InChIInChI=1S/C19H17N3O2S3/c1-4-7-22-18(23)16-14(15-6-5-8-25-15)10-26-17(16)20-19(22)27-9-13-11(2)21-24-12(13)3/h4-6,8,10H,1,7,9H2,2-3H3
InChIKeyKPPIANIYCHARSA-UHFFFAOYSA-N
MW415.57 g/mol
LogP5.27
Rot. Bonds6

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

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one (PubChem CID 8850718) has the molecular formula C19H17N3O2S3 and a molecular weight of 415.57 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
PubChem CID8850718
Molecular FormulaC19H17N3O2S3
Molecular Weight415.57 g/mol
Exact Mass415.05
IUPAC Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SCc2c(C)noc2C)nc2scc(-c3cccs3)c2c1=O
InChIInChI=1S/C19H17N3O2S3/c1-4-7-22-18(23)16-14(15-6-5-8-25-15)10-26-17(16)20-19(22)27-9-13-11(2)21-24-12(13)3/h4-6,8,10H,1,7,9H2,2-3H3
InChIKeyKPPIANIYCHARSA-UHFFFAOYSA-N
XLogP5.27
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.57
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one (CID 8850718) is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one is C=CCn1c(SCc2c(C)noc2C)nc2scc(-c3cccs3)c2c1=O.
What is the InChIKey of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is KPPIANIYCHARSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2S3/c1-4-7-22-18(23)16-14(15-6-5-8-25-15)10-26-17(16)20-19(22)27-9-13-11(2)21-24-12(13)3/h4-6,8,10H,1,7,9H2,2-3H3.
What are the key properties of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one?
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 415.57 g/mol, XLogP of 5.27, 6 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-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 8850718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).