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

C24H22N4O3S — CID 1434644

IUPAC2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)-N-(4-phenylmethoxyphenyl)acetamide
SMILESO=C(Cn1nnc2sc3c(c2c1=O)CCCC3)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C24H22N4O3S/c29-21(25-17-10-12-18(13-11-17)31-15-16-6-2-1-3-7-16)14-28-24(30)22-19-8-4-5-9-20(19)32-23(22)26-27-28/h1-3,6-7,10-13H,4-5,8-9,14-15H2,(H,25,29)
InChIKeyNKVYRQWPIWHZFL-UHFFFAOYSA-N
MW446.53 g/mol
LogP3.95
Rot. Bonds6

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

2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)-N-(4-phenylmethoxyphenyl)acetamide (PubChem CID 1434644) has the molecular formula C24H22N4O3S and a molecular weight of 446.53 g/mol. Its IUPAC name is 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)-N-(4-phenylmethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)-N-(4-phenylmethoxyphenyl)acetamide
PubChem CID1434644
Molecular FormulaC24H22N4O3S
Molecular Weight446.53 g/mol
Exact Mass446.14
IUPAC Name2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)-N-(4-phenylmethoxyphenyl)acetamide
SMILESO=C(Cn1nnc2sc3c(c2c1=O)CCCC3)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C24H22N4O3S/c29-21(25-17-10-12-18(13-11-17)31-15-16-6-2-1-3-7-16)14-28-24(30)22-19-8-4-5-9-20(19)32-23(22)26-27-28/h1-3,6-7,10-13H,4-5,8-9,14-15H2,(H,25,29)
InChIKeyNKVYRQWPIWHZFL-UHFFFAOYSA-N
XLogP3.95
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetyl]amino]benzoate
CID 1194070
2-[2-(morpholin-4-ylmethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-(4-phenylmethoxyphenyl)acetamide
CID 4848748
2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide
CID 40949384
2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 7453878
2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide
CID 3487178
N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetamide
CID 28527423
2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)-N-(4-methoxyphenyl)acetamide
CID 3227903
methyl 4-[[2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]acetyl]amino]benzoate
CID 7540662
2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetate
CID 4105727
2-(3-benzyl-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl)-N-(4-ethoxyphenyl)acetamide
CID 22423491
3-(2-oxo-2-thiophen-2-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 7540776
4-hydroxy-2-oxo-N-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide
CID 54733435

Frequently Asked Questions

What is the IUPAC name of 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)-N-(4-phenylmethoxyphenyl)acetamide?
The IUPAC name of 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)-N-(4-phenylmethoxyphenyl)acetamide (CID 1434644) is 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)-N-(4-phenylmethoxyphenyl)acetamide.
What is the SMILES notation for 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)-N-(4-phenylmethoxyphenyl)acetamide?
The canonical SMILES for 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)-N-(4-phenylmethoxyphenyl)acetamide is O=C(Cn1nnc2sc3c(c2c1=O)CCCC3)Nc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)-N-(4-phenylmethoxyphenyl)acetamide?
The InChIKey is NKVYRQWPIWHZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3S/c29-21(25-17-10-12-18(13-11-17)31-15-16-6-2-1-3-7-16)14-28-24(30)22-19-8-4-5-9-20(19)32-23(22)26-27-28/h1-3,6-7,10-13H,4-5,8-9,14-15H2,(H,25,29).
What are the key properties of 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)-N-(4-phenylmethoxyphenyl)acetamide?
2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)-N-(4-phenylmethoxyphenyl)acetamide has a molecular weight of 446.53 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)-N-(4-phenylmethoxyphenyl)acetamide is sourced from PubChem (CID 1434644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).