3-methyl-6-phenyl-2-(prop-2-enylamino)thieno[3,2-d]pyrimidin-4-one

C16H15N3OS — CID 118719986

IUPAC3-methyl-6-phenyl-2-(prop-2-enylamino)thieno[3,2-d]pyrimidin-4-one
SMILESC=CCNc1nc2cc(-c3ccccc3)sc2c(=O)n1C
InChIInChI=1S/C16H15N3OS/c1-3-9-17-16-18-12-10-13(11-7-5-4-6-8-11)21-14(12)15(20)19(16)2/h3-8,10H,1,9H2,2H3,(H,17,18)
InChIKeyKSGJRNLDZWRLDW-UHFFFAOYSA-N
MW297.38 g/mol
LogP3.26
Rot. Bonds4

About 3-methyl-6-phenyl-2-(prop-2-enylamino)thieno[3,2-d]pyrimidin-4-one

3-methyl-6-phenyl-2-(prop-2-enylamino)thieno[3,2-d]pyrimidin-4-one (PubChem CID 118719986) has the molecular formula C16H15N3OS and a molecular weight of 297.38 g/mol. Its IUPAC name is 3-methyl-6-phenyl-2-(prop-2-enylamino)thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-6-phenyl-2-(prop-2-enylamino)thieno[3,2-d]pyrimidin-4-one
PubChem CID118719986
Molecular FormulaC16H15N3OS
Molecular Weight297.38 g/mol
Exact Mass297.09
IUPAC Name3-methyl-6-phenyl-2-(prop-2-enylamino)thieno[3,2-d]pyrimidin-4-one
SMILESC=CCNc1nc2cc(-c3ccccc3)sc2c(=O)n1C
InChIInChI=1S/C16H15N3OS/c1-3-9-17-16-18-12-10-13(11-7-5-4-6-8-11)21-14(12)15(20)19(16)2/h3-8,10H,1,9H2,2H3,(H,17,18)
InChIKeyKSGJRNLDZWRLDW-UHFFFAOYSA-N
XLogP3.26
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-methyl-6-phenyl-2-(prop-2-enylamino)thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-methyl-6-phenyl-2-(prop-2-enylamino)thieno[3,2-d]pyrimidin-4-one (CID 118719986) is 3-methyl-6-phenyl-2-(prop-2-enylamino)thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-methyl-6-phenyl-2-(prop-2-enylamino)thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-methyl-6-phenyl-2-(prop-2-enylamino)thieno[3,2-d]pyrimidin-4-one is C=CCNc1nc2cc(-c3ccccc3)sc2c(=O)n1C.
What is the InChIKey of 3-methyl-6-phenyl-2-(prop-2-enylamino)thieno[3,2-d]pyrimidin-4-one?
The InChIKey is KSGJRNLDZWRLDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3OS/c1-3-9-17-16-18-12-10-13(11-7-5-4-6-8-11)21-14(12)15(20)19(16)2/h3-8,10H,1,9H2,2H3,(H,17,18).
What are the key properties of 3-methyl-6-phenyl-2-(prop-2-enylamino)thieno[3,2-d]pyrimidin-4-one?
3-methyl-6-phenyl-2-(prop-2-enylamino)thieno[3,2-d]pyrimidin-4-one has a molecular weight of 297.38 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-phenyl-2-(prop-2-enylamino)thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 118719986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).