N-(5-chloro-2-methoxyphenyl)-2-(2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide

C20H16ClN3O3S — CID 27371927

IUPACN-(5-chloro-2-methoxyphenyl)-2-(2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide
SMILESCOc1ccc(Cl)cc1NC(=O)Cn1c(C)nc2c(sc3ccccc32)c1=O
InChIInChI=1S/C20H16ClN3O3S/c1-11-22-18-13-5-3-4-6-16(13)28-19(18)20(26)24(11)10-17(25)23-14-9-12(21)7-8-15(14)27-2/h3-9H,10H2,1-2H3,(H,23,25)
InChIKeyZZUHKEIBXONXJH-UHFFFAOYSA-N
MW413.89 g/mol
LogP4.22
Rot. Bonds4

About N-(5-chloro-2-methoxyphenyl)-2-(2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide

N-(5-chloro-2-methoxyphenyl)-2-(2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide (PubChem CID 27371927) has the molecular formula C20H16ClN3O3S and a molecular weight of 413.89 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-2-(2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-2-(2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide
PubChem CID27371927
Molecular FormulaC20H16ClN3O3S
Molecular Weight413.89 g/mol
Exact Mass413.06
IUPAC NameN-(5-chloro-2-methoxyphenyl)-2-(2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide
SMILESCOc1ccc(Cl)cc1NC(=O)Cn1c(C)nc2c(sc3ccccc32)c1=O
InChIInChI=1S/C20H16ClN3O3S/c1-11-22-18-13-5-3-4-6-16(13)28-19(18)20(26)24(11)10-17(25)23-14-9-12(21)7-8-15(14)27-2/h3-9H,10H2,1-2H3,(H,23,25)
InChIKeyZZUHKEIBXONXJH-UHFFFAOYSA-N
XLogP4.22
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.89
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-(2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-(2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide (CID 27371927) is N-(5-chloro-2-methoxyphenyl)-2-(2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-2-(2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-2-(2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide is COc1ccc(Cl)cc1NC(=O)Cn1c(C)nc2c(sc3ccccc32)c1=O.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-2-(2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide?
The InChIKey is ZZUHKEIBXONXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O3S/c1-11-22-18-13-5-3-4-6-16(13)28-19(18)20(26)24(11)10-17(25)23-14-9-12(21)7-8-15(14)27-2/h3-9H,10H2,1-2H3,(H,23,25).
What are the key properties of N-(5-chloro-2-methoxyphenyl)-2-(2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide?
N-(5-chloro-2-methoxyphenyl)-2-(2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide has a molecular weight of 413.89 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)-2-(2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 27371927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).