3-benzyl-6-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-5-methylthieno[2,3-d]pyrimidin-4-one

C23H19N3O3S — CID 110499708

IUPAC3-benzyl-6-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-5-methylthieno[2,3-d]pyrimidin-4-one
SMILESCc1c(C(=O)N2CCOc3ccccc32)sc2ncn(Cc3ccccc3)c(=O)c12
InChIInChI=1S/C23H19N3O3S/c1-15-19-21(24-14-25(22(19)27)13-16-7-3-2-4-8-16)30-20(15)23(28)26-11-12-29-18-10-6-5-9-17(18)26/h2-10,14H,11-13H2,1H3
InChIKeyOEEIQTYYBUBNAK-UHFFFAOYSA-N
MW417.49 g/mol
LogP3.85
Rot. Bonds3

About 3-benzyl-6-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-5-methylthieno[2,3-d]pyrimidin-4-one

3-benzyl-6-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-5-methylthieno[2,3-d]pyrimidin-4-one (PubChem CID 110499708) has the molecular formula C23H19N3O3S and a molecular weight of 417.49 g/mol. Its IUPAC name is 3-benzyl-6-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-5-methylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-benzyl-6-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-5-methylthieno[2,3-d]pyrimidin-4-one
PubChem CID110499708
Molecular FormulaC23H19N3O3S
Molecular Weight417.49 g/mol
Exact Mass417.11
IUPAC Name3-benzyl-6-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-5-methylthieno[2,3-d]pyrimidin-4-one
SMILESCc1c(C(=O)N2CCOc3ccccc32)sc2ncn(Cc3ccccc3)c(=O)c12
InChIInChI=1S/C23H19N3O3S/c1-15-19-21(24-14-25(22(19)27)13-16-7-3-2-4-8-16)30-20(15)23(28)26-11-12-29-18-10-6-5-9-17(18)26/h2-10,14H,11-13H2,1H3
InChIKeyOEEIQTYYBUBNAK-UHFFFAOYSA-N
XLogP3.85
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-benzyl-6-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-5-methylthieno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

1-(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)piperidine-4-carboxylic acid
CID 110498083
3-benzyl-N-ethyl-5-methyl-4-oxo-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide
CID 110498125
3-benzyl-5-methyl-4-oxo-N,N-bis(prop-2-enyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 110498106
3-benzyl-5-methyl-N-(2-morpholin-4-ylethyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110496515
3-benzyl-N-butan-2-yl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110496488
3-benzyl-N-cycloheptyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110496514
3-benzyl-N-(1-benzylpiperidin-4-yl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110496579
3-benzyl-N-butyl-N-ethyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110498093
N-(4-acetamidophenyl)-3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 46300340
3-[(4-tert-butylphenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 23411143
3-[(4-methoxyphenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 39103381
3-benzyl-5-methyl-4-oxo-N-(1-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 110496526

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-5-methylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-benzyl-6-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-5-methylthieno[2,3-d]pyrimidin-4-one (CID 110499708) is 3-benzyl-6-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-5-methylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-benzyl-6-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-5-methylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-benzyl-6-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-5-methylthieno[2,3-d]pyrimidin-4-one is Cc1c(C(=O)N2CCOc3ccccc32)sc2ncn(Cc3ccccc3)c(=O)c12.
What is the InChIKey of 3-benzyl-6-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-5-methylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is OEEIQTYYBUBNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O3S/c1-15-19-21(24-14-25(22(19)27)13-16-7-3-2-4-8-16)30-20(15)23(28)26-11-12-29-18-10-6-5-9-17(18)26/h2-10,14H,11-13H2,1H3.
What are the key properties of 3-benzyl-6-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-5-methylthieno[2,3-d]pyrimidin-4-one?
3-benzyl-6-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-5-methylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 417.49 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-5-methylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 110499708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).