N-(4-methoxyphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetamide

C18H18N4O3S — CID 993077

IUPACN-(4-methoxyphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetamide
SMILESCOc1ccc(NC(=O)Cn2nnc3sc4c(c3c2=O)CCCC4)cc1
InChIInChI=1S/C18H18N4O3S/c1-25-12-8-6-11(7-9-12)19-15(23)10-22-18(24)16-13-4-2-3-5-14(13)26-17(16)20-21-22/h6-9H,2-5,10H2,1H3,(H,19,23)
InChIKeyXQCGCEPFZFEKOH-UHFFFAOYSA-N
MW370.43 g/mol
LogP2.38
Rot. Bonds4

About N-(4-methoxyphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetamide

N-(4-methoxyphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetamide (PubChem CID 993077) has the molecular formula C18H18N4O3S and a molecular weight of 370.43 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetamide
PubChem CID993077
Molecular FormulaC18H18N4O3S
Molecular Weight370.43 g/mol
Exact Mass370.11
IUPAC NameN-(4-methoxyphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetamide
SMILESCOc1ccc(NC(=O)Cn2nnc3sc4c(c3c2=O)CCCC4)cc1
InChIInChI=1S/C18H18N4O3S/c1-25-12-8-6-11(7-9-12)19-15(23)10-22-18(24)16-13-4-2-3-5-14(13)26-17(16)20-21-22/h6-9H,2-5,10H2,1H3,(H,19,23)
InChIKeyXQCGCEPFZFEKOH-UHFFFAOYSA-N
XLogP2.38
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetamide?
The IUPAC name of N-(4-methoxyphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetamide (CID 993077) is N-(4-methoxyphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetamide.
What is the SMILES notation for N-(4-methoxyphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetamide?
The canonical SMILES for N-(4-methoxyphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetamide is COc1ccc(NC(=O)Cn2nnc3sc4c(c3c2=O)CCCC4)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetamide?
The InChIKey is XQCGCEPFZFEKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S/c1-25-12-8-6-11(7-9-12)19-15(23)10-22-18(24)16-13-4-2-3-5-14(13)26-17(16)20-21-22/h6-9H,2-5,10H2,1H3,(H,19,23).
What are the key properties of N-(4-methoxyphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetamide?
N-(4-methoxyphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetamide has a molecular weight of 370.43 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetamide is sourced from PubChem (CID 993077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).