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

C22H26N4O2S — CID 7540843

IUPAC(2S)-N-(2,6-diethylphenyl)-2-(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)CCCC3
InChIInChI=1S/C22H26N4O2S/c1-4-14-9-8-10-15(5-2)19(14)23-20(27)13(3)26-22(28)18-16-11-6-7-12-17(16)29-21(18)24-25-26/h8-10,13H,4-7,11-12H2,1-3H3,(H,23,27)/t13-/m0/s1
InChIKeyKVYLTPNQMSAACT-ZDUSSCGKSA-N
MW410.54 g/mol
LogP4.06
Rot. Bonds5

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

(2S)-N-(2,6-diethylphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)propanamide (PubChem CID 7540843) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is (2S)-N-(2,6-diethylphenyl)-2-(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-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)propanamide
PubChem CID7540843
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC Name(2S)-N-(2,6-diethylphenyl)-2-(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)CCCC3
InChIInChI=1S/C22H26N4O2S/c1-4-14-9-8-10-15(5-2)19(14)23-20(27)13(3)26-22(28)18-16-11-6-7-12-17(16)29-21(18)24-25-26/h8-10,13H,4-7,11-12H2,1-3H3,(H,23,27)/t13-/m0/s1
InChIKeyKVYLTPNQMSAACT-ZDUSSCGKSA-N
XLogP4.06
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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-(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
(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-methylphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)propanamide
CID 7540909
2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)butanoic acid
CID 82019422
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-(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
N-(2,6-diethylphenyl)-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]acetamide
CID 40949413
(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
2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 7453878

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,6-diethylphenyl)-2-(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-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)propanamide (CID 7540843) is (2S)-N-(2,6-diethylphenyl)-2-(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-(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-(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)CCCC3.
What is the InChIKey of (2S)-N-(2,6-diethylphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)propanamide?
The InChIKey is KVYLTPNQMSAACT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-4-14-9-8-10-15(5-2)19(14)23-20(27)13(3)26-22(28)18-16-11-6-7-12-17(16)29-21(18)24-25-26/h8-10,13H,4-7,11-12H2,1-3H3,(H,23,27)/t13-/m0/s1.
What are the key properties of (2S)-N-(2,6-diethylphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)propanamide?
(2S)-N-(2,6-diethylphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)propanamide has a molecular weight of 410.54 g/mol, XLogP of 4.06, 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-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)propanamide is sourced from PubChem (CID 7540843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).