N-(3,5-dichlorophenyl)-2-[3-(3-methylbutyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide

C19H19Cl2N3O3S — CID 46922823

IUPACN-(3,5-dichlorophenyl)-2-[3-(3-methylbutyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
SMILESCC(C)CCn1c(=O)c2sccc2n(CC(=O)Nc2cc(Cl)cc(Cl)c2)c1=O
InChIInChI=1S/C19H19Cl2N3O3S/c1-11(2)3-5-23-18(26)17-15(4-6-28-17)24(19(23)27)10-16(25)22-14-8-12(20)7-13(21)9-14/h4,6-9,11H,3,5,10H2,1-2H3,(H,22,25)
InChIKeyXDTPTXKLRSWQSS-UHFFFAOYSA-N
MW440.35 g/mol
LogP4.22
Rot. Bonds6

About N-(3,5-dichlorophenyl)-2-[3-(3-methylbutyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide

N-(3,5-dichlorophenyl)-2-[3-(3-methylbutyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide (PubChem CID 46922823) has the molecular formula C19H19Cl2N3O3S and a molecular weight of 440.35 g/mol. Its IUPAC name is N-(3,5-dichlorophenyl)-2-[3-(3-methylbutyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(3,5-dichlorophenyl)-2-[3-(3-methylbutyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
PubChem CID46922823
Molecular FormulaC19H19Cl2N3O3S
Molecular Weight440.35 g/mol
Exact Mass439.05
IUPAC NameN-(3,5-dichlorophenyl)-2-[3-(3-methylbutyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
SMILESCC(C)CCn1c(=O)c2sccc2n(CC(=O)Nc2cc(Cl)cc(Cl)c2)c1=O
InChIInChI=1S/C19H19Cl2N3O3S/c1-11(2)3-5-23-18(26)17-15(4-6-28-17)24(19(23)27)10-16(25)22-14-8-12(20)7-13(21)9-14/h4,6-9,11H,3,5,10H2,1-2H3,(H,22,25)
InChIKeyXDTPTXKLRSWQSS-UHFFFAOYSA-N
XLogP4.22
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.35
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(3-methylbutyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(3-methylphenyl)acetamide
CID 46922766
N-(2-chloro-5-fluorophenyl)-2-[3-(3-methylbutyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 46922816
N-(3-chlorophenyl)-2-[3-(3-methoxypropyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 6486302
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-(2-chlorophenyl)acetamide
CID 46923168
N-(3-chlorophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 46922684
N-(3-chlorophenyl)-2-[3-[(3,4-dimethylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 46923089
N-(4-acetylphenyl)-2-(3-butyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)acetamide
CID 46923229
N-(3-chloro-4-methoxyphenyl)-2-[8-(3-methylbutyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide
CID 53199242
2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 46858959
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(3-ethyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)acetamide
CID 6486250
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 N-(3,5-dichlorophenyl)-2-[3-(3-methylbutyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide?
The IUPAC name of N-(3,5-dichlorophenyl)-2-[3-(3-methylbutyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide (CID 46922823) is N-(3,5-dichlorophenyl)-2-[3-(3-methylbutyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide.
What is the SMILES notation for N-(3,5-dichlorophenyl)-2-[3-(3-methylbutyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide?
The canonical SMILES for N-(3,5-dichlorophenyl)-2-[3-(3-methylbutyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide is CC(C)CCn1c(=O)c2sccc2n(CC(=O)Nc2cc(Cl)cc(Cl)c2)c1=O.
What is the InChIKey of N-(3,5-dichlorophenyl)-2-[3-(3-methylbutyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide?
The InChIKey is XDTPTXKLRSWQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N3O3S/c1-11(2)3-5-23-18(26)17-15(4-6-28-17)24(19(23)27)10-16(25)22-14-8-12(20)7-13(21)9-14/h4,6-9,11H,3,5,10H2,1-2H3,(H,22,25).
What are the key properties of N-(3,5-dichlorophenyl)-2-[3-(3-methylbutyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide?
N-(3,5-dichlorophenyl)-2-[3-(3-methylbutyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide has a molecular weight of 440.35 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dichlorophenyl)-2-[3-(3-methylbutyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide is sourced from PubChem (CID 46922823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).