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

C20H17N3O3S2 — CID 15993384

IUPAC2-[[3-[(4-methoxyphenyl)methyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCOc1ccc(Cn2c(SCC(N)=O)nc3c(sc4ccccc43)c2=O)cc1
InChIInChI=1S/C20H17N3O3S2/c1-26-13-8-6-12(7-9-13)10-23-19(25)18-17(22-20(23)27-11-16(21)24)14-4-2-3-5-15(14)28-18/h2-9H,10-11H2,1H3,(H2,21,24)
InChIKeyWZSVMKHIRNSVJV-UHFFFAOYSA-N
MW411.51 g/mol
LogP3.25
Rot. Bonds6

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

2-[[3-[(4-methoxyphenyl)methyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 15993384) has the molecular formula C20H17N3O3S2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 2-[[3-[(4-methoxyphenyl)methyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[3-[(4-methoxyphenyl)methyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID15993384
Molecular FormulaC20H17N3O3S2
Molecular Weight411.51 g/mol
Exact Mass411.07
IUPAC Name2-[[3-[(4-methoxyphenyl)methyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCOc1ccc(Cn2c(SCC(N)=O)nc3c(sc4ccccc43)c2=O)cc1
InChIInChI=1S/C20H17N3O3S2/c1-26-13-8-6-12(7-9-13)10-23-19(25)18-17(22-20(23)27-11-16(21)24)14-4-2-3-5-15(14)28-18/h2-9H,10-11H2,1H3,(H2,21,24)
InChIKeyWZSVMKHIRNSVJV-UHFFFAOYSA-N
XLogP3.25
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(4-methoxyphenyl)methyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[3-[(4-methoxyphenyl)methyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 15993384) is 2-[[3-[(4-methoxyphenyl)methyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[3-[(4-methoxyphenyl)methyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[3-[(4-methoxyphenyl)methyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is COc1ccc(Cn2c(SCC(N)=O)nc3c(sc4ccccc43)c2=O)cc1.
What is the InChIKey of 2-[[3-[(4-methoxyphenyl)methyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is WZSVMKHIRNSVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3S2/c1-26-13-8-6-12(7-9-13)10-23-19(25)18-17(22-20(23)27-11-16(21)24)14-4-2-3-5-15(14)28-18/h2-9H,10-11H2,1H3,(H2,21,24).
What are the key properties of 2-[[3-[(4-methoxyphenyl)methyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
2-[[3-[(4-methoxyphenyl)methyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 411.51 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(4-methoxyphenyl)methyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 15993384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).