N-(4-ethylphenyl)-2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide

C25H21N3O4S — CID 18591295

IUPACN-(4-ethylphenyl)-2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide
SMILESCCc1ccc(NC(=O)Cn2c(=O)n(Cc3ccco3)c(=O)c3sc4ccccc4c32)cc1
InChIInChI=1S/C25H21N3O4S/c1-2-16-9-11-17(12-10-16)26-21(29)15-27-22-19-7-3-4-8-20(19)33-23(22)24(30)28(25(27)31)14-18-6-5-13-32-18/h3-13H,2,14-15H2,1H3,(H,26,29)
InChIKeyUHXILJSUVQWELT-UHFFFAOYSA-N
MW459.53 g/mol
LogP4.22
Rot. Bonds6

About N-(4-ethylphenyl)-2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide

N-(4-ethylphenyl)-2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide (PubChem CID 18591295) has the molecular formula C25H21N3O4S and a molecular weight of 459.53 g/mol. Its IUPAC name is N-(4-ethylphenyl)-2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide
PubChem CID18591295
Molecular FormulaC25H21N3O4S
Molecular Weight459.53 g/mol
Exact Mass459.13
IUPAC NameN-(4-ethylphenyl)-2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide
SMILESCCc1ccc(NC(=O)Cn2c(=O)n(Cc3ccco3)c(=O)c3sc4ccccc4c32)cc1
InChIInChI=1S/C25H21N3O4S/c1-2-16-9-11-17(12-10-16)26-21(29)15-27-22-19-7-3-4-8-20(19)33-23(22)24(30)28(25(27)31)14-18-6-5-13-32-18/h3-13H,2,14-15H2,1H3,(H,26,29)
InChIKeyUHXILJSUVQWELT-UHFFFAOYSA-N
XLogP4.22
TPSA86.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-ethoxyphenyl)-2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide
CID 18591293
2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(3-phenylpropyl)acetamide
CID 22424364
N-[(2-chlorophenyl)methyl]-2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide
CID 20875616
N-(2-cyanophenyl)-2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide;N-(2-fluorophenyl)-2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide;methane
CID 157468884
N-(4-chlorophenyl)-2-[3-(furan-2-ylmethyl)-2,4-dioxoquinazolin-1-yl]acetamide
CID 22429609
N-(3-ethylphenyl)-2-[3-(furan-2-ylmethyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 6486106
N-[4-(dimethylamino)phenyl]-2-[3-(furan-2-ylmethyl)-2,4-dioxoquinazolin-1-yl]acetamide
CID 51363024
2-[3-(4-ethylphenyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 20875532
N-(4-chlorophenyl)-2-[3-(furan-2-ylmethyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 6486111
N-(2-methoxy-4-methylphenyl)-2-[3-[(5-methylfuran-2-yl)methyl]-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide
CID 71263801
N-(4-methoxyphenyl)-2-[3-(3-methoxyphenyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide
CID 20875488
N-(3-chloro-4-methylphenyl)-2-[3-(furan-2-ylmethyl)-2,4-dioxoquinazolin-1-yl]acetamide
CID 6502149

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide?
The IUPAC name of N-(4-ethylphenyl)-2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide (CID 18591295) is N-(4-ethylphenyl)-2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide.
What is the SMILES notation for N-(4-ethylphenyl)-2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide?
The canonical SMILES for N-(4-ethylphenyl)-2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide is CCc1ccc(NC(=O)Cn2c(=O)n(Cc3ccco3)c(=O)c3sc4ccccc4c32)cc1.
What is the InChIKey of N-(4-ethylphenyl)-2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide?
The InChIKey is UHXILJSUVQWELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4S/c1-2-16-9-11-17(12-10-16)26-21(29)15-27-22-19-7-3-4-8-20(19)33-23(22)24(30)28(25(27)31)14-18-6-5-13-32-18/h3-13H,2,14-15H2,1H3,(H,26,29).
What are the key properties of N-(4-ethylphenyl)-2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide?
N-(4-ethylphenyl)-2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide has a molecular weight of 459.53 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide is sourced from PubChem (CID 18591295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).