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

C19H19ClFN3O3S — CID 46923263

IUPAC2-(3-butyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)-N-[(3-chloro-4-fluorophenyl)methyl]acetamide
SMILESCCCCn1c(=O)c2sccc2n(CC(=O)NCc2ccc(F)c(Cl)c2)c1=O
InChIInChI=1S/C19H19ClFN3O3S/c1-2-3-7-23-18(26)17-15(6-8-28-17)24(19(23)27)11-16(25)22-10-12-4-5-14(21)13(20)9-12/h4-6,8-9H,2-3,7,10-11H2,1H3,(H,22,25)
InChIKeyIGPWYSJEYDXWAJ-UHFFFAOYSA-N
MW423.90 g/mol
LogP3.13
Rot. Bonds7

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

2-(3-butyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)-N-[(3-chloro-4-fluorophenyl)methyl]acetamide (PubChem CID 46923263) has the molecular formula C19H19ClFN3O3S and a molecular weight of 423.90 g/mol. Its IUPAC name is 2-(3-butyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)-N-[(3-chloro-4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(3-butyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)-N-[(3-chloro-4-fluorophenyl)methyl]acetamide
PubChem CID46923263
Molecular FormulaC19H19ClFN3O3S
Molecular Weight423.90 g/mol
Exact Mass423.08
IUPAC Name2-(3-butyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)-N-[(3-chloro-4-fluorophenyl)methyl]acetamide
SMILESCCCCn1c(=O)c2sccc2n(CC(=O)NCc2ccc(F)c(Cl)c2)c1=O
InChIInChI=1S/C19H19ClFN3O3S/c1-2-3-7-23-18(26)17-15(6-8-28-17)24(19(23)27)11-16(25)22-10-12-4-5-14(21)13(20)9-12/h4-6,8-9H,2-3,7,10-11H2,1H3,(H,22,25)
InChIKeyIGPWYSJEYDXWAJ-UHFFFAOYSA-N
XLogP3.13
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-butyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 46923188
2-(3-butyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)-N-(2-chlorophenyl)acetamide
CID 46923168
N-[(4-chlorophenyl)methyl]-2-[3-[(3,4-dimethylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 46923119
2-(3-butyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 46923261
4-[1-(2-amino-2-oxoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]butanamide
CID 15992023
2-(3-butyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 46923214
4-[1-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]butanamide
CID 22428126
2-[3-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 46922860
N-(4-acetylphenyl)-2-(3-butyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)acetamide
CID 46923229
N-[(2-chlorophenyl)methyl]-6-[1-[(4-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide
CID 2134757
2-(8-butyl-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl)-N-[(2-chlorophenyl)methyl]acetamide
CID 53199387
N-(1,3-benzodioxol-5-ylmethyl)-6-[1-[2-(diethylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide
CID 15989069

Frequently Asked Questions

What is the IUPAC name of 2-(3-butyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)-N-[(3-chloro-4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-(3-butyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)-N-[(3-chloro-4-fluorophenyl)methyl]acetamide (CID 46923263) is 2-(3-butyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)-N-[(3-chloro-4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-(3-butyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)-N-[(3-chloro-4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-(3-butyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)-N-[(3-chloro-4-fluorophenyl)methyl]acetamide is CCCCn1c(=O)c2sccc2n(CC(=O)NCc2ccc(F)c(Cl)c2)c1=O.
What is the InChIKey of 2-(3-butyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)-N-[(3-chloro-4-fluorophenyl)methyl]acetamide?
The InChIKey is IGPWYSJEYDXWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN3O3S/c1-2-3-7-23-18(26)17-15(6-8-28-17)24(19(23)27)11-16(25)22-10-12-4-5-14(21)13(20)9-12/h4-6,8-9H,2-3,7,10-11H2,1H3,(H,22,25).
What are the key properties of 2-(3-butyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)-N-[(3-chloro-4-fluorophenyl)methyl]acetamide?
2-(3-butyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)-N-[(3-chloro-4-fluorophenyl)methyl]acetamide has a molecular weight of 423.90 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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-chloro-4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 46923263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).