N-(4-ethoxyphenyl)-2-(2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide

C21H19N3O3S — CID 27372256

IUPACN-(4-ethoxyphenyl)-2-(2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide
SMILESCCOc1ccc(NC(=O)Cn2c(C)nc3c(sc4ccccc43)c2=O)cc1
InChIInChI=1S/C21H19N3O3S/c1-3-27-15-10-8-14(9-11-15)23-18(25)12-24-13(2)22-19-16-6-4-5-7-17(16)28-20(19)21(24)26/h4-11H,3,12H2,1-2H3,(H,23,25)
InChIKeyMBJDBJRIGBSTRQ-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.96
Rot. Bonds5

About N-(4-ethoxyphenyl)-2-(2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide

N-(4-ethoxyphenyl)-2-(2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide (PubChem CID 27372256) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-(2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-2-(2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide
PubChem CID27372256
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC NameN-(4-ethoxyphenyl)-2-(2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide
SMILESCCOc1ccc(NC(=O)Cn2c(C)nc3c(sc4ccccc43)c2=O)cc1
InChIInChI=1S/C21H19N3O3S/c1-3-27-15-10-8-14(9-11-15)23-18(25)12-24-13(2)22-19-16-6-4-5-7-17(16)28-20(19)21(24)26/h4-11H,3,12H2,1-2H3,(H,23,25)
InChIKeyMBJDBJRIGBSTRQ-UHFFFAOYSA-N
XLogP3.96
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-(2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide?
The IUPAC name of N-(4-ethoxyphenyl)-2-(2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide (CID 27372256) is N-(4-ethoxyphenyl)-2-(2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-2-(2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide?
The canonical SMILES for N-(4-ethoxyphenyl)-2-(2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide is CCOc1ccc(NC(=O)Cn2c(C)nc3c(sc4ccccc43)c2=O)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-2-(2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide?
The InChIKey is MBJDBJRIGBSTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-3-27-15-10-8-14(9-11-15)23-18(25)12-24-13(2)22-19-16-6-4-5-7-17(16)28-20(19)21(24)26/h4-11H,3,12H2,1-2H3,(H,23,25).
What are the key properties of N-(4-ethoxyphenyl)-2-(2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide?
N-(4-ethoxyphenyl)-2-(2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide has a molecular weight of 393.47 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-2-(2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 27372256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).