3-[(E)-benzylideneamino]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one

C16H15N3OS — CID 6872229

IUPAC3-[(E)-benzylideneamino]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(C)n(/N=C/c3ccccc3)c(=O)c2c1C
InChIInChI=1S/C16H15N3OS/c1-10-11(2)21-15-14(10)16(20)19(12(3)18-15)17-9-13-7-5-4-6-8-13/h4-9H,1-3H3/b17-9+
InChIKeyVCBANENQENLRKW-RQZCQDPDSA-N
MW297.38 g/mol
LogP3.27
Rot. Bonds2

About 3-[(E)-benzylideneamino]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one

3-[(E)-benzylideneamino]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one (PubChem CID 6872229) has the molecular formula C16H15N3OS and a molecular weight of 297.38 g/mol. Its IUPAC name is 3-[(E)-benzylideneamino]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(E)-benzylideneamino]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one
PubChem CID6872229
Molecular FormulaC16H15N3OS
Molecular Weight297.38 g/mol
Exact Mass297.09
IUPAC Name3-[(E)-benzylideneamino]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(C)n(/N=C/c3ccccc3)c(=O)c2c1C
InChIInChI=1S/C16H15N3OS/c1-10-11(2)21-15-14(10)16(20)19(12(3)18-15)17-9-13-7-5-4-6-8-13/h4-9H,1-3H3/b17-9+
InChIKeyVCBANENQENLRKW-RQZCQDPDSA-N
XLogP3.27
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Thieno(2,3-d)pyrimidin-4(3H)-one, 3-amino-2-methyl-5-phenyl-
CID 206184
4H-Cyclopenta(4,5)thieno(2,3-d)pyrimidin-4-one, 3,5,6,7-tetrahydro-3-amino-2-(phenylmethyl)-
CID 915997
5,6,7,8-Tetrahydro-2-phenyl(1)benzothieno(2,3-d)pyrimidin-4(1H)-one
CID 209396
8-Chloro-13,14-dimethyl-15-thia-9,10,17-triazatetracyclo(8.7.0.0^(2,7).0^(12,16))heptadeca-1(17),2(7),3,5,8,12(16),13-heptaen-11-one
CID 703728
N-benzyl-N-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]acetamide
CID 1453222
3-Amino-2-ethyl-5-phenyl-3,4-dihydrothieno[2,3-d]pyrimidin-4-one
CID 723149
3-Amino-2-(2-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2306296
3-amino-2-methyl-5-(4-methylphenyl)-3H,4H-thieno[2,3-d]pyrimidin-4-one
CID 692012
2,3-Dimethyl-7-piperidyl-5-hydropyridazino[1,6-a]thiopheno[2,3-d]pyrimidin-4-o ne
CID 706057
3-amino-5-(4-isopropylphenyl)-2-methylthieno[2,3-d]pyrimidin-4(3H)-one
CID 829260
3-Amino-2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 829334
2-(6-Methyl-4-oxo-5-phenyl-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)acetamide
CID 852959

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-benzylideneamino]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(E)-benzylideneamino]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one (CID 6872229) is 3-[(E)-benzylideneamino]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(E)-benzylideneamino]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(E)-benzylideneamino]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(C)n(/N=C/c3ccccc3)c(=O)c2c1C.
What is the InChIKey of 3-[(E)-benzylideneamino]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is VCBANENQENLRKW-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H15N3OS/c1-10-11(2)21-15-14(10)16(20)19(12(3)18-15)17-9-13-7-5-4-6-8-13/h4-9H,1-3H3/b17-9+.
What are the key properties of 3-[(E)-benzylideneamino]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one?
3-[(E)-benzylideneamino]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 297.38 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-benzylideneamino]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 6872229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).