methyl (2R)-2-[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]propanoate

C17H23N3O3S — CID 1426406

IUPACmethyl (2R)-2-[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]propanoate
SMILESCOC(=O)[C@@H](C)n1nnc2sc3c(c2c1=O)CC[C@@H](C(C)(C)C)C3
InChIInChI=1S/C17H23N3O3S/c1-9(16(22)23-5)20-15(21)13-11-7-6-10(17(2,3)4)8-12(11)24-14(13)18-19-20/h9-10H,6-8H2,1-5H3/t9-,10-/m1/s1
InChIKeySNZSXVYDOUDMKL-NXEZZACHSA-N
MW349.46 g/mol
LogP2.74
Rot. Bonds2

About methyl (2R)-2-[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]propanoate

methyl (2R)-2-[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]propanoate (PubChem CID 1426406) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is methyl (2R)-2-[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]propanoate
PubChem CID1426406
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Namemethyl (2R)-2-[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]propanoate
SMILESCOC(=O)[C@@H](C)n1nnc2sc3c(c2c1=O)CC[C@@H](C(C)(C)C)C3
InChIInChI=1S/C17H23N3O3S/c1-9(16(22)23-5)20-15(21)13-11-7-6-10(17(2,3)4)8-12(11)24-14(13)18-19-20/h9-10H,6-8H2,1-5H3/t9-,10-/m1/s1
InChIKeySNZSXVYDOUDMKL-NXEZZACHSA-N
XLogP2.74
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[(7S)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]acetamide
CID 1426292
7-tert-butyl-3-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 3533395
(7S)-7-tert-butyl-3-(2-oxopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 1426397
2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)-N-cyclopentylacetamide
CID 3227921
(2S)-N-(4-methoxyphenyl)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]propanamide
CID 7746914
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
2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)-N-phenylpropanamide
CID 44641175
2-[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]-N,N-dipropylacetamide
CID 7540610
(2S)-N-(4-fluorophenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]propanamide
CID 7746937
(7R)-7-tert-butyl-3-[(4-propan-2-ylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 7453942
(7R)-3-benzyl-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 1426382
2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)-N-(2,4,6-trimethylphenyl)propanamide
CID 44641163

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]propanoate?
The IUPAC name of methyl (2R)-2-[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]propanoate (CID 1426406) is methyl (2R)-2-[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]propanoate.
What is the SMILES notation for methyl (2R)-2-[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]propanoate?
The canonical SMILES for methyl (2R)-2-[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]propanoate is COC(=O)[C@@H](C)n1nnc2sc3c(c2c1=O)CC[C@@H](C(C)(C)C)C3.
What is the InChIKey of methyl (2R)-2-[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]propanoate?
The InChIKey is SNZSXVYDOUDMKL-NXEZZACHSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-9(16(22)23-5)20-15(21)13-11-7-6-10(17(2,3)4)8-12(11)24-14(13)18-19-20/h9-10H,6-8H2,1-5H3/t9-,10-/m1/s1.
What are the key properties of methyl (2R)-2-[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]propanoate?
methyl (2R)-2-[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]propanoate has a molecular weight of 349.46 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]propanoate is sourced from PubChem (CID 1426406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).