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

C20H22N4O3S — CID 7746914

IUPAC(2S)-N-(4-methoxyphenyl)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]propanamide
SMILESCOc1ccc(NC(=O)[C@H](C)n2nnc3sc4c(c3c2=O)CC[C@H](C)C4)cc1
InChIInChI=1S/C20H22N4O3S/c1-11-4-9-15-16(10-11)28-19-17(15)20(26)24(23-22-19)12(2)18(25)21-13-5-7-14(27-3)8-6-13/h5-8,11-12H,4,9-10H2,1-3H3,(H,21,25)/t11-,12-/m0/s1
InChIKeyMJFUBOFOGXUKQR-RYUDHWBXSA-N
MW398.49 g/mol
LogP3.19
Rot. Bonds4

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

(2S)-N-(4-methoxyphenyl)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]propanamide (PubChem CID 7746914) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is (2S)-N-(4-methoxyphenyl)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(4-methoxyphenyl)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]propanamide
PubChem CID7746914
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Name(2S)-N-(4-methoxyphenyl)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]propanamide
SMILESCOc1ccc(NC(=O)[C@H](C)n2nnc3sc4c(c3c2=O)CC[C@H](C)C4)cc1
InChIInChI=1S/C20H22N4O3S/c1-11-4-9-15-16(10-11)28-19-17(15)20(26)24(23-22-19)12(2)18(25)21-13-5-7-14(27-3)8-6-13/h5-8,11-12H,4,9-10H2,1-3H3,(H,21,25)/t11-,12-/m0/s1
InChIKeyMJFUBOFOGXUKQR-RYUDHWBXSA-N
XLogP3.19
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-ethoxyphenyl)-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)propanamide
CID 44641161
(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
2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)-N-phenylpropanamide
CID 44641175
(2S)-N-(2,6-diethylphenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]propanamide
CID 7746872
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
(2S)-N-(2,5-dimethylphenyl)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]propanamide
CID 7746925
(2R)-N-(2-ethyl-6-methylphenyl)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]propanamide
CID 7746898
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-(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 (2R)-2-[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]propanoate
CID 1426406
4-(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 3212859
N-(4-methoxyphenyl)-2-[(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 3153411

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-methoxyphenyl)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]propanamide?
The IUPAC name of (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) is (2S)-N-(4-methoxyphenyl)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]propanamide.
What is the SMILES notation for (2S)-N-(4-methoxyphenyl)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]propanamide?
The canonical SMILES for (2S)-N-(4-methoxyphenyl)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]propanamide is COc1ccc(NC(=O)[C@H](C)n2nnc3sc4c(c3c2=O)CC[C@H](C)C4)cc1.
What is the InChIKey of (2S)-N-(4-methoxyphenyl)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]propanamide?
The InChIKey is MJFUBOFOGXUKQR-RYUDHWBXSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-11-4-9-15-16(10-11)28-19-17(15)20(26)24(23-22-19)12(2)18(25)21-13-5-7-14(27-3)8-6-13/h5-8,11-12H,4,9-10H2,1-3H3,(H,21,25)/t11-,12-/m0/s1.
What are the key properties of (2S)-N-(4-methoxyphenyl)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]propanamide?
(2S)-N-(4-methoxyphenyl)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]propanamide has a molecular weight of 398.49 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-methoxyphenyl)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]propanamide is sourced from PubChem (CID 7746914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).