5,6-dimethyl-3-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]thieno[2,3-d]pyrimidin-4-one

C24H21N3O3S — CID 41208619

IUPAC5,6-dimethyl-3-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2ncn(CC(=O)N3c4ccccc4OC[C@H]3c3ccccc3)c(=O)c2c1C
InChIInChI=1S/C24H21N3O3S/c1-15-16(2)31-23-22(15)24(29)26(14-25-23)12-21(28)27-18-10-6-7-11-20(18)30-13-19(27)17-8-4-3-5-9-17/h3-11,14,19H,12-13H2,1-2H3/t19-/m0/s1
InChIKeyYAOCKXLVYYPXNQ-IBGZPJMESA-N
MW431.52 g/mol
LogP4.24
Rot. Bonds3

About 5,6-dimethyl-3-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]thieno[2,3-d]pyrimidin-4-one

5,6-dimethyl-3-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 41208619) has the molecular formula C24H21N3O3S and a molecular weight of 431.52 g/mol. Its IUPAC name is 5,6-dimethyl-3-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dimethyl-3-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID41208619
Molecular FormulaC24H21N3O3S
Molecular Weight431.52 g/mol
Exact Mass431.13
IUPAC Name5,6-dimethyl-3-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2ncn(CC(=O)N3c4ccccc4OC[C@H]3c3ccccc3)c(=O)c2c1C
InChIInChI=1S/C24H21N3O3S/c1-15-16(2)31-23-22(15)24(29)26(14-25-23)12-21(28)27-18-10-6-7-11-20(18)30-13-19(27)17-8-4-3-5-9-17/h3-11,14,19H,12-13H2,1-2H3/t19-/m0/s1
InChIKeyYAOCKXLVYYPXNQ-IBGZPJMESA-N
XLogP4.24
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5,6-dimethyl-3-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]thieno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

6-chloro-3-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]quinazolin-4-one
CID 40987002
N-benzyl-N-tert-butyl-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 18195203
3-[2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 25387895
6-methyl-3-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 2532904
6-methyl-3-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 2532899
5,6-dimethyl-3-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
CID 6938222
2-[5-(4-methylphenyl)tetrazol-2-yl]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 9326427
N-benzyl-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-pyridin-2-ylacetamide
CID 17471291
N-(3,4-dihydro-2H-chromen-4-yl)-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 16619176
3-(2-cyclopentyl-2-oxoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 115648591
N-(cyanomethyl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-phenylacetamide
CID 30833582
N-[(E)-benzylideneamino]-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 6871033

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5,6-dimethyl-3-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]thieno[2,3-d]pyrimidin-4-one (CID 41208619) is 5,6-dimethyl-3-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5,6-dimethyl-3-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5,6-dimethyl-3-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]thieno[2,3-d]pyrimidin-4-one is Cc1sc2ncn(CC(=O)N3c4ccccc4OC[C@H]3c3ccccc3)c(=O)c2c1C.
What is the InChIKey of 5,6-dimethyl-3-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is YAOCKXLVYYPXNQ-IBGZPJMESA-N. The full InChI is InChI=1S/C24H21N3O3S/c1-15-16(2)31-23-22(15)24(29)26(14-25-23)12-21(28)27-18-10-6-7-11-20(18)30-13-19(27)17-8-4-3-5-9-17/h3-11,14,19H,12-13H2,1-2H3/t19-/m0/s1.
What are the key properties of 5,6-dimethyl-3-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]thieno[2,3-d]pyrimidin-4-one?
5,6-dimethyl-3-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 431.52 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 41208619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).