3-(3,3-dimethyl-2-oxobutyl)-5-(5-methylthiophen-2-yl)thieno[2,3-d]pyrimidin-4-one

C17H18N2O2S2 — CID 7646356

IUPAC3-(3,3-dimethyl-2-oxobutyl)-5-(5-methylthiophen-2-yl)thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2csc3ncn(CC(=O)C(C)(C)C)c(=O)c23)s1
InChIInChI=1S/C17H18N2O2S2/c1-10-5-6-12(23-10)11-8-22-15-14(11)16(21)19(9-18-15)7-13(20)17(2,3)4/h5-6,8-9H,7H2,1-4H3
InChIKeyOTMJKCDDQKYZKP-UHFFFAOYSA-N
MW346.48 g/mol
LogP4.11
Rot. Bonds3

About 3-(3,3-dimethyl-2-oxobutyl)-5-(5-methylthiophen-2-yl)thieno[2,3-d]pyrimidin-4-one

3-(3,3-dimethyl-2-oxobutyl)-5-(5-methylthiophen-2-yl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 7646356) has the molecular formula C17H18N2O2S2 and a molecular weight of 346.48 g/mol. Its IUPAC name is 3-(3,3-dimethyl-2-oxobutyl)-5-(5-methylthiophen-2-yl)thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(3,3-dimethyl-2-oxobutyl)-5-(5-methylthiophen-2-yl)thieno[2,3-d]pyrimidin-4-one
PubChem CID7646356
Molecular FormulaC17H18N2O2S2
Molecular Weight346.48 g/mol
Exact Mass346.08
IUPAC Name3-(3,3-dimethyl-2-oxobutyl)-5-(5-methylthiophen-2-yl)thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2csc3ncn(CC(=O)C(C)(C)C)c(=O)c23)s1
InChIInChI=1S/C17H18N2O2S2/c1-10-5-6-12(23-10)11-8-22-15-14(11)16(21)19(9-18-15)7-13(20)17(2,3)4/h5-6,8-9H,7H2,1-4H3
InChIKeyOTMJKCDDQKYZKP-UHFFFAOYSA-N
XLogP4.11
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-methyl-2-[5-(5-methylthiophen-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-phenylacetamide
CID 8782327
N-[(2R)-3-methylbutan-2-yl]-2-[5-(5-methylthiophen-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 8782371
N-(4-bromophenyl)-2-[5-(5-methylthiophen-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 25489074
2-[5-(5-methylthiophen-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 7646414
3-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-5-(5-methylthiophen-2-yl)thieno[2,3-d]pyrimidin-4-one
CID 8782381
N-[(2S)-1-methoxypropan-2-yl]-2-[5-(5-methylthiophen-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 7646454
N-(2-methyl-2-morpholin-4-ylpropyl)-2-[5-(5-methylthiophen-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 37330931
N-(3-methylbutylcarbamoyl)-2-[5-(5-methylthiophen-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 8782369
3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-5-(5-methylthiophen-2-yl)thieno[2,3-d]pyrimidin-4-one
CID 8972258
N-(benzylcarbamoyl)-2-[5-(5-methylthiophen-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 17433333
N-[(4-methoxyphenyl)methyl]-2-[5-(5-methylthiophen-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 17434090
3-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-5-(5-methylthiophen-2-yl)thieno[2,3-d]pyrimidin-4-one
CID 40898682

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethyl-2-oxobutyl)-5-(5-methylthiophen-2-yl)thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(3,3-dimethyl-2-oxobutyl)-5-(5-methylthiophen-2-yl)thieno[2,3-d]pyrimidin-4-one (CID 7646356) is 3-(3,3-dimethyl-2-oxobutyl)-5-(5-methylthiophen-2-yl)thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(3,3-dimethyl-2-oxobutyl)-5-(5-methylthiophen-2-yl)thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(3,3-dimethyl-2-oxobutyl)-5-(5-methylthiophen-2-yl)thieno[2,3-d]pyrimidin-4-one is Cc1ccc(-c2csc3ncn(CC(=O)C(C)(C)C)c(=O)c23)s1.
What is the InChIKey of 3-(3,3-dimethyl-2-oxobutyl)-5-(5-methylthiophen-2-yl)thieno[2,3-d]pyrimidin-4-one?
The InChIKey is OTMJKCDDQKYZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S2/c1-10-5-6-12(23-10)11-8-22-15-14(11)16(21)19(9-18-15)7-13(20)17(2,3)4/h5-6,8-9H,7H2,1-4H3.
What are the key properties of 3-(3,3-dimethyl-2-oxobutyl)-5-(5-methylthiophen-2-yl)thieno[2,3-d]pyrimidin-4-one?
3-(3,3-dimethyl-2-oxobutyl)-5-(5-methylthiophen-2-yl)thieno[2,3-d]pyrimidin-4-one has a molecular weight of 346.48 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethyl-2-oxobutyl)-5-(5-methylthiophen-2-yl)thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 7646356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).