(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

C23H28N4O2S — CID 7746872

IUPAC(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
SMILESCCc1cccc(CC)c1NC(=O)[C@H](C)n1nnc2sc3c(c2c1=O)CC[C@@H](C)C3
InChIInChI=1S/C23H28N4O2S/c1-5-15-8-7-9-16(6-2)20(15)24-21(28)14(4)27-23(29)19-17-11-10-13(3)12-18(17)30-22(19)25-26-27/h7-9,13-14H,5-6,10-12H2,1-4H3,(H,24,28)/t13-,14+/m1/s1
InChIKeyWMMYSKFYKQFEIE-KGLIPLIRSA-N
MW424.57 g/mol
LogP4.30
Rot. Bonds5

About (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

(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 (PubChem CID 7746872) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID7746872
Molecular FormulaC23H28N4O2S
Molecular Weight424.57 g/mol
Exact Mass424.19
IUPAC Name(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
SMILESCCc1cccc(CC)c1NC(=O)[C@H](C)n1nnc2sc3c(c2c1=O)CC[C@@H](C)C3
InChIInChI=1S/C23H28N4O2S/c1-5-15-8-7-9-16(6-2)20(15)24-21(28)14(4)27-23(29)19-17-11-10-13(3)12-18(17)30-22(19)25-26-27/h7-9,13-14H,5-6,10-12H2,1-4H3,(H,24,28)/t13-,14+/m1/s1
InChIKeyWMMYSKFYKQFEIE-KGLIPLIRSA-N
XLogP4.30
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(2S)-N-(2,6-diethylphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)propanamide
CID 7540843
2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)-N-phenylpropanamide
CID 44641175
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-ethyl-6-methylphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)propanamide
CID 7540872
(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
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-methoxyphenyl)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]propanamide
CID 7746914
(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
N-[2,6-di(propan-2-yl)phenyl]-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]acetamide
CID 1194031
N-(2,6-diethylphenyl)-2-[(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 23409921
2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 7453876

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCc1cccc(CC)c1NC(=O)[C@H](C)n1nnc2sc3c(c2c1=O)CC[C@@H](C)C3.
What is the InChIKey of (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?
The InChIKey is WMMYSKFYKQFEIE-KGLIPLIRSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-5-15-8-7-9-16(6-2)20(15)24-21(28)14(4)27-23(29)19-17-11-10-13(3)12-18(17)30-22(19)25-26-27/h7-9,13-14H,5-6,10-12H2,1-4H3,(H,24,28)/t13-,14+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 424.57 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 7746872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).