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

C19H20N2O3S — CID 7629225

IUPACbutyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate
SMILESCCCCOC(=O)Cn1cnc2scc(-c3ccc(C)cc3)c2c1=O
InChIInChI=1S/C19H20N2O3S/c1-3-4-9-24-16(22)10-21-12-20-18-17(19(21)23)15(11-25-18)14-7-5-13(2)6-8-14/h5-8,11-12H,3-4,9-10H2,1-2H3
InChIKeyDLKSMTBWLYUHQK-UHFFFAOYSA-N
MW356.45 g/mol
LogP3.78
Rot. Bonds6

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

butyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate (PubChem CID 7629225) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is butyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate
PubChem CID7629225
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Namebutyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate
SMILESCCCCOC(=O)Cn1cnc2scc(-c3ccc(C)cc3)c2c1=O
InChIInChI=1S/C19H20N2O3S/c1-3-4-9-24-16(22)10-21-12-20-18-17(19(21)23)15(11-25-18)14-7-5-13(2)6-8-14/h5-8,11-12H,3-4,9-10H2,1-2H3
InChIKeyDLKSMTBWLYUHQK-UHFFFAOYSA-N
XLogP3.78
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(4-methylphenyl)-3-propylthieno[2,3-d]pyrimidin-4-one
CID 709146
2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[(2S)-pentan-2-yl]acetamide
CID 7629205
butyl 4-[[2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
CID 44640327
N-butyl-N-methyl-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 30162950
2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N,N-di(propan-2-yl)acetamide
CID 7875461
(4-methylcyclohexyl) 2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate
CID 1404934
[(1S)-2-oxocyclohexyl] 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate
CID 7984407
2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methylpropyl)acetamide
CID 7710257
ethyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 2791824
cyclopentyl 2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate
CID 1404961
(3-methylcyclohexyl) 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate
CID 44641747
propan-2-yl 2-[4-oxo-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-3-yl]acetate
CID 1404740

Frequently Asked Questions

What is the IUPAC name of butyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate?
The IUPAC name of butyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate (CID 7629225) is butyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate.
What is the SMILES notation for butyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate?
The canonical SMILES for butyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate is CCCCOC(=O)Cn1cnc2scc(-c3ccc(C)cc3)c2c1=O.
What is the InChIKey of butyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate?
The InChIKey is DLKSMTBWLYUHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-3-4-9-24-16(22)10-21-12-20-18-17(19(21)23)15(11-25-18)14-7-5-13(2)6-8-14/h5-8,11-12H,3-4,9-10H2,1-2H3.
What are the key properties of butyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate?
butyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate has a molecular weight of 356.45 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate is sourced from PubChem (CID 7629225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).