tert-butyl 2-[6-methyl-5-(3-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate

C20H22N2O3S — CID 145086488

IUPACtert-butyl 2-[6-methyl-5-(3-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate
SMILESCc1cccc(-c2c(C)sc3ncn(CC(=O)OC(C)(C)C)c(=O)c23)c1
InChIInChI=1S/C20H22N2O3S/c1-12-7-6-8-14(9-12)16-13(2)26-18-17(16)19(24)22(11-21-18)10-15(23)25-20(3,4)5/h6-9,11H,10H2,1-5H3
InChIKeyWRXSHTSQVNLGAC-UHFFFAOYSA-N
MW370.47 g/mol
LogP4.08
Rot. Bonds3

About tert-butyl 2-[6-methyl-5-(3-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate

tert-butyl 2-[6-methyl-5-(3-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate (PubChem CID 145086488) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is tert-butyl 2-[6-methyl-5-(3-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[6-methyl-5-(3-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate
PubChem CID145086488
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Nametert-butyl 2-[6-methyl-5-(3-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate
SMILESCc1cccc(-c2c(C)sc3ncn(CC(=O)OC(C)(C)C)c(=O)c23)c1
InChIInChI=1S/C20H22N2O3S/c1-12-7-6-8-14(9-12)16-13(2)26-18-17(16)19(24)22(11-21-18)10-15(23)25-20(3,4)5/h6-9,11H,10H2,1-5H3
InChIKeyWRXSHTSQVNLGAC-UHFFFAOYSA-N
XLogP4.08
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[6-methyl-5-(3-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate with MolForge

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Related Compounds

[(2S)-butan-2-yl] 2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetate
CID 7697182
2-[5-(4-ethoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3-methylphenyl)acetamide
CID 40824537
6-methyl-5-(4-methylphenyl)-3-[2-oxo-2-(4-phenylphenyl)ethyl]thieno[2,3-d]pyrimidin-4-one
CID 23408920
ethyl 2-[5-(4-ethoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate
CID 7699556
propan-2-yl 2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate
CID 1088942
N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 8635041
5-(3,4-dimethylphenyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-6-methylthieno[2,3-d]pyrimidin-4-one
CID 23408950
3-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanoic acid
CID 9122815
2-[5-(3,4-dimethylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 40824856
3-[2-(3,4-difluorophenyl)-2-oxoethyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 7456747
[(1R,3R)-3-methylcyclohexyl] 2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetate
CID 7747482
tert-butyl 2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 35380437

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-methyl-5-(3-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate?
The IUPAC name of tert-butyl 2-[6-methyl-5-(3-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate (CID 145086488) is tert-butyl 2-[6-methyl-5-(3-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[6-methyl-5-(3-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[6-methyl-5-(3-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate is Cc1cccc(-c2c(C)sc3ncn(CC(=O)OC(C)(C)C)c(=O)c23)c1.
What is the InChIKey of tert-butyl 2-[6-methyl-5-(3-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate?
The InChIKey is WRXSHTSQVNLGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-12-7-6-8-14(9-12)16-13(2)26-18-17(16)19(24)22(11-21-18)10-15(23)25-20(3,4)5/h6-9,11H,10H2,1-5H3.
What are the key properties of tert-butyl 2-[6-methyl-5-(3-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate?
tert-butyl 2-[6-methyl-5-(3-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate has a molecular weight of 370.47 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-methyl-5-(3-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate is sourced from PubChem (CID 145086488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).