propan-2-yl 4-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)methyl]benzoate

C20H21N3O3S — CID 1194071

IUPACpropan-2-yl 4-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)methyl]benzoate
SMILESCC(C)OC(=O)c1ccc(Cn2nnc3sc4c(c3c2=O)CCCC4)cc1
InChIInChI=1S/C20H21N3O3S/c1-12(2)26-20(25)14-9-7-13(8-10-14)11-23-19(24)17-15-5-3-4-6-16(15)27-18(17)21-22-23/h7-10,12H,3-6,11H2,1-2H3
InChIKeyNICQXHJSYJQHDA-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.35
Rot. Bonds4

About propan-2-yl 4-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)methyl]benzoate

propan-2-yl 4-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)methyl]benzoate (PubChem CID 1194071) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is propan-2-yl 4-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)methyl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)methyl]benzoate
PubChem CID1194071
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Namepropan-2-yl 4-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)methyl]benzoate
SMILESCC(C)OC(=O)c1ccc(Cn2nnc3sc4c(c3c2=O)CCCC4)cc1
InChIInChI=1S/C20H21N3O3S/c1-12(2)26-20(25)14-9-7-13(8-10-14)11-23-19(24)17-15-5-3-4-6-16(15)27-18(17)21-22-23/h7-10,12H,3-6,11H2,1-2H3
InChIKeyNICQXHJSYJQHDA-UHFFFAOYSA-N
XLogP3.35
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze propan-2-yl 4-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)methyl]benzoate with MolForge

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Related Compounds

4-[(4-Oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)methyl]benzoic acid
CID 733672
ethyl 2-{[(2E)-3-(4-methylphenyl)prop-2-enoyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1663789
3-Benzyl-6,6-dimethyl-3,5,6,8-tetrahydro-7-oxa-9-thia-1,2,3-triaza-fluoren-4-one
CID 2026019
Methyl 3-{[7-(tert-butyl)-4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-D][1,2,3]triazin-3(4H)-YL]methyl}benzoate
CID 16014302
Isopropyl 3-{[7-methyl-4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-D][1,2,3]triazin-3(4H)-YL]methyl}benzoate
CID 16014325
7-methyl-3-[4-(3-methylphenoxy)butyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d][1,2,3]triazin-4(3H)-one
CID 16014329
Methyl 4-{[4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-D][1,2,3]triazin-3(4H)-YL]methyl}benzoate
CID 1631506
2-Amino-3-benzoyl-6-benzyloxycarbonyl4,5,6,7-tetrahydrothieno[2,3-c]pyridine
CID 9821884
Ethyl 2-(benzoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 391234
Methyl 2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 675827
Propyl 4-{[7-methyl-4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-D][1,2,3]triazin-3(4H)-YL]methyl}benzoate
CID 16014327
7-methyl-3-[4-(2-methylphenoxy)butyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d][1,2,3]triazin-4(3H)-one
CID 16014331

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)methyl]benzoate?
The IUPAC name of propan-2-yl 4-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)methyl]benzoate (CID 1194071) is propan-2-yl 4-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)methyl]benzoate.
What is the SMILES notation for propan-2-yl 4-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)methyl]benzoate?
The canonical SMILES for propan-2-yl 4-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)methyl]benzoate is CC(C)OC(=O)c1ccc(Cn2nnc3sc4c(c3c2=O)CCCC4)cc1.
What is the InChIKey of propan-2-yl 4-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)methyl]benzoate?
The InChIKey is NICQXHJSYJQHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-12(2)26-20(25)14-9-7-13(8-10-14)11-23-19(24)17-15-5-3-4-6-16(15)27-18(17)21-22-23/h7-10,12H,3-6,11H2,1-2H3.
What are the key properties of propan-2-yl 4-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)methyl]benzoate?
propan-2-yl 4-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)methyl]benzoate has a molecular weight of 383.47 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)methyl]benzoate is sourced from PubChem (CID 1194071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).