2-[3-(3-methylbutyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(3-methylphenyl)acetamide

C20H23N3O3S — CID 46922766

IUPAC2-[3-(3-methylbutyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)Cn2c(=O)n(CCC(C)C)c(=O)c3sccc32)c1
InChIInChI=1S/C20H23N3O3S/c1-13(2)7-9-22-19(25)18-16(8-10-27-18)23(20(22)26)12-17(24)21-15-6-4-5-14(3)11-15/h4-6,8,10-11,13H,7,9,12H2,1-3H3,(H,21,24)
InChIKeyUKQKHQMSMUSFPI-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.22
Rot. Bonds6

About 2-[3-(3-methylbutyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(3-methylphenyl)acetamide

2-[3-(3-methylbutyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(3-methylphenyl)acetamide (PubChem CID 46922766) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is 2-[3-(3-methylbutyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[3-(3-methylbutyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(3-methylphenyl)acetamide
PubChem CID46922766
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Name2-[3-(3-methylbutyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)Cn2c(=O)n(CCC(C)C)c(=O)c3sccc32)c1
InChIInChI=1S/C20H23N3O3S/c1-13(2)7-9-22-19(25)18-16(8-10-27-18)23(20(22)26)12-17(24)21-15-6-4-5-14(3)11-15/h4-6,8,10-11,13H,7,9,12H2,1-3H3,(H,21,24)
InChIKeyUKQKHQMSMUSFPI-UHFFFAOYSA-N
XLogP3.22
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,5-dichlorophenyl)-2-[3-(3-methylbutyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 46922823
N-(2-chloro-5-fluorophenyl)-2-[3-(3-methylbutyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 46922816
N-(3-acetylphenyl)-2-(3-ethyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)acetamide
CID 6486220
2-(3-butyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 46923214
N-(3-chlorophenyl)-2-[3-(3-methoxypropyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 6486302
2-(3-methyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)-N-(4-methylphenyl)acetamide
CID 6486498
N-(3-chlorophenyl)-2-[3-[(3,4-dimethylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 46923089
2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(3-propan-2-ylphenyl)acetamide
CID 50926600
N-(3-methoxyphenyl)-2-[3-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 15989128
2-(5,7-dioxo-6-propyl-[1,2]thiazolo[4,3-d]pyrimidin-4-yl)-N-(3-methylphenyl)acetamide
CID 53153143
N-(3,4-difluorophenyl)-2-(3-ethyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)acetamide
CID 6486231
N-(3,4-difluorophenyl)-2-[2,4-dioxo-3-(2-phenylethyl)thieno[3,2-d]pyrimidin-1-yl]acetamide
CID 6486468

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methylbutyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[3-(3-methylbutyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(3-methylphenyl)acetamide (CID 46922766) is 2-[3-(3-methylbutyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[3-(3-methylbutyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[3-(3-methylbutyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)Cn2c(=O)n(CCC(C)C)c(=O)c3sccc32)c1.
What is the InChIKey of 2-[3-(3-methylbutyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(3-methylphenyl)acetamide?
The InChIKey is UKQKHQMSMUSFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-13(2)7-9-22-19(25)18-16(8-10-27-18)23(20(22)26)12-17(24)21-15-6-4-5-14(3)11-15/h4-6,8,10-11,13H,7,9,12H2,1-3H3,(H,21,24).
What are the key properties of 2-[3-(3-methylbutyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(3-methylphenyl)acetamide?
2-[3-(3-methylbutyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(3-methylphenyl)acetamide has a molecular weight of 385.49 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methylbutyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 46922766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).