4-ethyl-6-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-1,4-benzoxazin-3-one

C20H19N3O4S — CID 23408289

IUPAC4-ethyl-6-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-1,4-benzoxazin-3-one
SMILESCCc1cc2c(=O)n(CC(=O)c3ccc4c(c3)N(CC)C(=O)CO4)cnc2s1
InChIInChI=1S/C20H19N3O4S/c1-3-13-8-14-19(28-13)21-11-22(20(14)26)9-16(24)12-5-6-17-15(7-12)23(4-2)18(25)10-27-17/h5-8,11H,3-4,9-10H2,1-2H3
InChIKeyWKTYBAVFHXJQLM-UHFFFAOYSA-N
MW397.46 g/mol
LogP2.65
Rot. Bonds5

About 4-ethyl-6-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-1,4-benzoxazin-3-one

4-ethyl-6-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-1,4-benzoxazin-3-one (PubChem CID 23408289) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is 4-ethyl-6-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-ethyl-6-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-1,4-benzoxazin-3-one
PubChem CID23408289
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC Name4-ethyl-6-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-1,4-benzoxazin-3-one
SMILESCCc1cc2c(=O)n(CC(=O)c3ccc4c(c3)N(CC)C(=O)CO4)cnc2s1
InChIInChI=1S/C20H19N3O4S/c1-3-13-8-14-19(28-13)21-11-22(20(14)26)9-16(24)12-5-6-17-15(7-12)23(4-2)18(25)10-27-17/h5-8,11H,3-4,9-10H2,1-2H3
InChIKeyWKTYBAVFHXJQLM-UHFFFAOYSA-N
XLogP2.65
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-ethyl-6-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-1,4-benzoxazin-3-one with MolForge

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Related Compounds

3-[2-(3,4-difluorophenyl)-2-oxoethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one
CID 17425485
2-phenoxyethyl 3-[2-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 23408306
2-phenylethyl 3-[2-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 23408305
6-ethyl-3-[2-oxo-2-(4-phenylphenyl)ethyl]thieno[2,3-d]pyrimidin-4-one
CID 9145858
6-[2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]-4-prop-2-enyl-1,4-benzoxazin-3-one
CID 23408544
6-[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]-4-methyl-1,4-benzoxazin-3-one
CID 45492517
6-[2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]-4-propyl-1,4-benzoxazin-3-one
CID 23408472
6-[2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]-4-propyl-1,4-benzoxazin-3-one
CID 23408463
6-[2-[5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]-4-propyl-1,4-benzoxazin-3-one
CID 23408481
2-phenylethyl 5-methyl-4-oxo-3-[2-oxo-2-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 23408485
2-phenoxyethyl 5-methyl-4-oxo-3-[2-oxo-2-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 23408486
6-[2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]-4-propyl-1,4-benzoxazin-3-one
CID 23408465

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-6-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-ethyl-6-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-1,4-benzoxazin-3-one (CID 23408289) is 4-ethyl-6-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-ethyl-6-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-ethyl-6-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-1,4-benzoxazin-3-one is CCc1cc2c(=O)n(CC(=O)c3ccc4c(c3)N(CC)C(=O)CO4)cnc2s1.
What is the InChIKey of 4-ethyl-6-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-1,4-benzoxazin-3-one?
The InChIKey is WKTYBAVFHXJQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-3-13-8-14-19(28-13)21-11-22(20(14)26)9-16(24)12-5-6-17-15(7-12)23(4-2)18(25)10-27-17/h5-8,11H,3-4,9-10H2,1-2H3.
What are the key properties of 4-ethyl-6-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-1,4-benzoxazin-3-one?
4-ethyl-6-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-1,4-benzoxazin-3-one has a molecular weight of 397.46 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-6-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 23408289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).