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

C19H21N3O3S2 — CID 46923214

IUPAC2-(3-butyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)-N-(3-methylsulfanylphenyl)acetamide
SMILESCCCCn1c(=O)c2sccc2n(CC(=O)Nc2cccc(SC)c2)c1=O
InChIInChI=1S/C19H21N3O3S2/c1-3-4-9-21-18(24)17-15(8-10-27-17)22(19(21)25)12-16(23)20-13-6-5-7-14(11-13)26-2/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,20,23)
InChIKeyWJVSFFZUQBOOHQ-UHFFFAOYSA-N
MW403.53 g/mol
LogP3.39
Rot. Bonds7

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

2-(3-butyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)-N-(3-methylsulfanylphenyl)acetamide (PubChem CID 46923214) has the molecular formula C19H21N3O3S2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 2-(3-butyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)-N-(3-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-(3-butyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)-N-(3-methylsulfanylphenyl)acetamide
PubChem CID46923214
Molecular FormulaC19H21N3O3S2
Molecular Weight403.53 g/mol
Exact Mass403.10
IUPAC Name2-(3-butyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)-N-(3-methylsulfanylphenyl)acetamide
SMILESCCCCn1c(=O)c2sccc2n(CC(=O)Nc2cccc(SC)c2)c1=O
InChIInChI=1S/C19H21N3O3S2/c1-3-4-9-21-18(24)17-15(8-10-27-17)22(19(21)25)12-16(23)20-13-6-5-7-14(11-13)26-2/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,20,23)
InChIKeyWJVSFFZUQBOOHQ-UHFFFAOYSA-N
XLogP3.39
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 46922614
N-(4-acetylphenyl)-2-(3-butyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)acetamide
CID 46923229
2-(3-butyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 46923261
N-(3-chlorophenyl)-2-[3-(3-methoxypropyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 6486302
2-(3-butyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)-N-(2-chlorophenyl)acetamide
CID 46923168
N-(3-acetylphenyl)-2-(3-ethyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)acetamide
CID 6486220
2-[3-(3-methylbutyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(3-methylphenyl)acetamide
CID 46922766
2-[8-(2-methylpropyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 53199336
N-(3,4-difluorophenyl)-2-(3-ethyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)acetamide
CID 6486231
2-(3-butyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 46923188
N-(3,4-difluorophenyl)-2-[2,4-dioxo-3-(2-phenylethyl)thieno[3,2-d]pyrimidin-1-yl]acetamide
CID 6486468
2-(3-butyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)-N-[(3-chloro-4-fluorophenyl)methyl]acetamide
CID 46923263

Frequently Asked Questions

What is the IUPAC name of 2-(3-butyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)-N-(3-methylsulfanylphenyl)acetamide?
The IUPAC name of 2-(3-butyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)-N-(3-methylsulfanylphenyl)acetamide (CID 46923214) is 2-(3-butyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)-N-(3-methylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-(3-butyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)-N-(3-methylsulfanylphenyl)acetamide?
The canonical SMILES for 2-(3-butyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)-N-(3-methylsulfanylphenyl)acetamide is CCCCn1c(=O)c2sccc2n(CC(=O)Nc2cccc(SC)c2)c1=O.
What is the InChIKey of 2-(3-butyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)-N-(3-methylsulfanylphenyl)acetamide?
The InChIKey is WJVSFFZUQBOOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S2/c1-3-4-9-21-18(24)17-15(8-10-27-17)22(19(21)25)12-16(23)20-13-6-5-7-14(11-13)26-2/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,20,23).
What are the key properties of 2-(3-butyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)-N-(3-methylsulfanylphenyl)acetamide?
2-(3-butyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)-N-(3-methylsulfanylphenyl)acetamide has a molecular weight of 403.53 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)-N-(3-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 46923214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).