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

C19H19ClFN3O3S — CID 46922816

IUPACN-(2-chloro-5-fluorophenyl)-2-[3-(3-methylbutyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
SMILESCC(C)CCn1c(=O)c2sccc2n(CC(=O)Nc2cc(F)ccc2Cl)c1=O
InChIInChI=1S/C19H19ClFN3O3S/c1-11(2)5-7-23-18(26)17-15(6-8-28-17)24(19(23)27)10-16(25)22-14-9-12(21)3-4-13(14)20/h3-4,6,8-9,11H,5,7,10H2,1-2H3,(H,22,25)
InChIKeyHYJDAVQGYPOYJY-UHFFFAOYSA-N
MW423.90 g/mol
LogP3.70
Rot. Bonds6

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

N-(2-chloro-5-fluorophenyl)-2-[3-(3-methylbutyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide (PubChem CID 46922816) has the molecular formula C19H19ClFN3O3S and a molecular weight of 423.90 g/mol. Its IUPAC name is N-(2-chloro-5-fluorophenyl)-2-[3-(3-methylbutyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-chloro-5-fluorophenyl)-2-[3-(3-methylbutyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
PubChem CID46922816
Molecular FormulaC19H19ClFN3O3S
Molecular Weight423.90 g/mol
Exact Mass423.08
IUPAC NameN-(2-chloro-5-fluorophenyl)-2-[3-(3-methylbutyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
SMILESCC(C)CCn1c(=O)c2sccc2n(CC(=O)Nc2cc(F)ccc2Cl)c1=O
InChIInChI=1S/C19H19ClFN3O3S/c1-11(2)5-7-23-18(26)17-15(6-8-28-17)24(19(23)27)10-16(25)22-14-9-12(21)3-4-13(14)20/h3-4,6,8-9,11H,5,7,10H2,1-2H3,(H,22,25)
InChIKeyHYJDAVQGYPOYJY-UHFFFAOYSA-N
XLogP3.70
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 53.70
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
2-[3-(3-methylbutyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(3-methylphenyl)acetamide
CID 46922766
N-(2,5-difluorophenyl)-2-[3-(3-methoxypropyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 6486318
2-(3-butyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)-N-(2-chlorophenyl)acetamide
CID 46923168
N-(2-fluorophenyl)-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 53199278
N-(5-chloro-2-methoxyphenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 46922656
2-(3-ethyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)-N-(2-propan-2-ylphenyl)acetamide
CID 50925725
2-[3-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 46922605
N-(2,4-difluorophenyl)-2-[3-(furan-2-ylmethyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 6486103
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-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 46922635
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(3-ethyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)acetamide
CID 6486250

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-fluorophenyl)-2-[3-(3-methylbutyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide?
The IUPAC name of N-(2-chloro-5-fluorophenyl)-2-[3-(3-methylbutyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide (CID 46922816) is N-(2-chloro-5-fluorophenyl)-2-[3-(3-methylbutyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide.
What is the SMILES notation for N-(2-chloro-5-fluorophenyl)-2-[3-(3-methylbutyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide?
The canonical SMILES for N-(2-chloro-5-fluorophenyl)-2-[3-(3-methylbutyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide is CC(C)CCn1c(=O)c2sccc2n(CC(=O)Nc2cc(F)ccc2Cl)c1=O.
What is the InChIKey of N-(2-chloro-5-fluorophenyl)-2-[3-(3-methylbutyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide?
The InChIKey is HYJDAVQGYPOYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN3O3S/c1-11(2)5-7-23-18(26)17-15(6-8-28-17)24(19(23)27)10-16(25)22-14-9-12(21)3-4-13(14)20/h3-4,6,8-9,11H,5,7,10H2,1-2H3,(H,22,25).
What are the key properties of N-(2-chloro-5-fluorophenyl)-2-[3-(3-methylbutyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide?
N-(2-chloro-5-fluorophenyl)-2-[3-(3-methylbutyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide has a molecular weight of 423.90 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-fluorophenyl)-2-[3-(3-methylbutyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide is sourced from PubChem (CID 46922816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).