butan-2-yl 2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate

C21H24N2O3S — CID 4104136

IUPACbutan-2-yl 2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
SMILESCCC(C)OC(=O)C(C)n1cnc2scc(-c3ccc(C)c(C)c3)c2c1=O
InChIInChI=1S/C21H24N2O3S/c1-6-14(4)26-21(25)15(5)23-11-22-19-18(20(23)24)17(10-27-19)16-8-7-12(2)13(3)9-16/h7-11,14-15H,6H2,1-5H3
InChIKeyOVDNQSWXOAJTEK-UHFFFAOYSA-N
MW384.50 g/mol
LogP4.64
Rot. Bonds5

About butan-2-yl 2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate

butan-2-yl 2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate (PubChem CID 4104136) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is butan-2-yl 2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate.

Molecular Properties

Compound Namebutan-2-yl 2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
PubChem CID4104136
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Namebutan-2-yl 2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
SMILESCCC(C)OC(=O)C(C)n1cnc2scc(-c3ccc(C)c(C)c3)c2c1=O
InChIInChI=1S/C21H24N2O3S/c1-6-14(4)26-21(25)15(5)23-11-22-19-18(20(23)24)17(10-27-19)16-8-7-12(2)13(3)9-16/h7-11,14-15H,6H2,1-5H3
InChIKeyOVDNQSWXOAJTEK-UHFFFAOYSA-N
XLogP4.64
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2R)-2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate
CID 1167222
methyl (2S)-2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate
CID 1167220
propan-2-yl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 3600213
ethyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 2791824
ethyl 2-[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanoate
CID 44636660
2-methylpropyl 2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 5207784
2-ethoxyethyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 4991597
butyl 2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 5192021
(2R)-2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid
CID 724890
N-(2,5-dichlorophenyl)-2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 44639196
5-(3,4-dimethylphenyl)-3-ethylthieno[2,3-d]pyrimidin-4-one
CID 2792004
methyl 2-[5-(4-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 2920241

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate?
The IUPAC name of butan-2-yl 2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate (CID 4104136) is butan-2-yl 2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate.
What is the SMILES notation for butan-2-yl 2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate?
The canonical SMILES for butan-2-yl 2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate is CCC(C)OC(=O)C(C)n1cnc2scc(-c3ccc(C)c(C)c3)c2c1=O.
What is the InChIKey of butan-2-yl 2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate?
The InChIKey is OVDNQSWXOAJTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-6-14(4)26-21(25)15(5)23-11-22-19-18(20(23)24)17(10-27-19)16-8-7-12(2)13(3)9-16/h7-11,14-15H,6H2,1-5H3.
What are the key properties of butan-2-yl 2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate?
butan-2-yl 2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate has a molecular weight of 384.50 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate is sourced from PubChem (CID 4104136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).