3-(3,4-dimethylphenyl)-2-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one

C25H23N3O3S2 — CID 46923804

IUPAC3-(3,4-dimethylphenyl)-2-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one
SMILESCc1ccc2c(c1)N(C(=O)CSc1nc3ccsc3c(=O)n1-c1ccc(C)c(C)c1)CCO2
InChIInChI=1S/C25H23N3O3S2/c1-15-4-7-21-20(12-15)27(9-10-31-21)22(29)14-33-25-26-19-8-11-32-23(19)24(30)28(25)18-6-5-16(2)17(3)13-18/h4-8,11-13H,9-10,14H2,1-3H3
InChIKeyXSZHPUZJWZSVKT-UHFFFAOYSA-N
MW477.61 g/mol
LogP4.89
Rot. Bonds4

About 3-(3,4-dimethylphenyl)-2-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one

3-(3,4-dimethylphenyl)-2-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one (PubChem CID 46923804) has the molecular formula C25H23N3O3S2 and a molecular weight of 477.61 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-2-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-2-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one
PubChem CID46923804
Molecular FormulaC25H23N3O3S2
Molecular Weight477.61 g/mol
Exact Mass477.12
IUPAC Name3-(3,4-dimethylphenyl)-2-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one
SMILESCc1ccc2c(c1)N(C(=O)CSc1nc3ccsc3c(=O)n1-c1ccc(C)c(C)c1)CCO2
InChIInChI=1S/C25H23N3O3S2/c1-15-4-7-21-20(12-15)27(9-10-31-21)22(29)14-33-25-26-19-8-11-32-23(19)24(30)28(25)18-6-5-16(2)17(3)13-18/h4-8,11-13H,9-10,14H2,1-3H3
InChIKeyXSZHPUZJWZSVKT-UHFFFAOYSA-N
XLogP4.89
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-(3,4-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 46923803
2-[3-(2,5-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N,N-diethylacetamide
CID 50926296
N-(1,3-benzodioxol-5-yl)-2-[3-(2,5-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 50926361
N-(3,5-dichlorophenyl)-2-[3-(3,4-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46923833
N-(5-chloro-2-methylphenyl)-2-[3-(3,4-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46923784
N-(2,4-dimethylphenyl)-2-[3-(2,5-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 50926334
2-[3-(4-fluoro-3-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-methyl-N-(3-methylphenyl)acetamide
CID 46923880
2-[3-(3,4-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 46923759
2-[3-(2,5-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 50926311
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(3,4-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 3262699
N-(2,3-dihydro-1H-inden-1-yl)-2-[3-(2,5-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 50926387
3-(4-methoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylthieno[3,2-d]pyrimidin-4-one
CID 4986596

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-2-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-(3,4-dimethylphenyl)-2-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one (CID 46923804) is 3-(3,4-dimethylphenyl)-2-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-2-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-(3,4-dimethylphenyl)-2-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one is Cc1ccc2c(c1)N(C(=O)CSc1nc3ccsc3c(=O)n1-c1ccc(C)c(C)c1)CCO2.
What is the InChIKey of 3-(3,4-dimethylphenyl)-2-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one?
The InChIKey is XSZHPUZJWZSVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3S2/c1-15-4-7-21-20(12-15)27(9-10-31-21)22(29)14-33-25-26-19-8-11-32-23(19)24(30)28(25)18-6-5-16(2)17(3)13-18/h4-8,11-13H,9-10,14H2,1-3H3.
What are the key properties of 3-(3,4-dimethylphenyl)-2-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one?
3-(3,4-dimethylphenyl)-2-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one has a molecular weight of 477.61 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-2-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 46923804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).