methyl 2-[(4-methyl-3-thia-7-azatricyclo[6.5.0.02,6]trideca-1(8),2(6),4-triene-5-carbonyl)amino]benzoate

C21H22N2O3S — CID 20974363

IUPACmethyl 2-[(4-methyl-3-thia-7-azatricyclo[6.5.0.02,6]trideca-1(8),2(6),4-triene-5-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1c(C)sc2c3c([nH]c12)CCCCC3
InChIInChI=1S/C21H22N2O3S/c1-12-17(18-19(27-12)13-8-4-3-5-10-15(13)22-18)20(24)23-16-11-7-6-9-14(16)21(25)26-2/h6-7,9,11,22H,3-5,8,10H2,1-2H3,(H,23,24)
InChIKeyHSXRZZKXSHYXMA-UHFFFAOYSA-N
MW382.49 g/mol
LogP4.85
Rot. Bonds3

About methyl 2-[(4-methyl-3-thia-7-azatricyclo[6.5.0.02,6]trideca-1(8),2(6),4-triene-5-carbonyl)amino]benzoate

methyl 2-[(4-methyl-3-thia-7-azatricyclo[6.5.0.02,6]trideca-1(8),2(6),4-triene-5-carbonyl)amino]benzoate (PubChem CID 20974363) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is methyl 2-[(4-methyl-3-thia-7-azatricyclo[6.5.0.02,6]trideca-1(8),2(6),4-triene-5-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(4-methyl-3-thia-7-azatricyclo[6.5.0.02,6]trideca-1(8),2(6),4-triene-5-carbonyl)amino]benzoate
PubChem CID20974363
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Namemethyl 2-[(4-methyl-3-thia-7-azatricyclo[6.5.0.02,6]trideca-1(8),2(6),4-triene-5-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1c(C)sc2c3c([nH]c12)CCCCC3
InChIInChI=1S/C21H22N2O3S/c1-12-17(18-19(27-12)13-8-4-3-5-10-15(13)22-18)20(24)23-16-11-7-6-9-14(16)21(25)26-2/h6-7,9,11,22H,3-5,8,10H2,1-2H3,(H,23,24)
InChIKeyHSXRZZKXSHYXMA-UHFFFAOYSA-N
XLogP4.85
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]benzoate
CID 66495211
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CID 110861610
methyl 2-[(4,6-dimethylpyrimidine-5-carbonyl)amino]benzoate
CID 110861617
methyl 2-[[4-(2-methylphenyl)benzoyl]amino]benzoate
CID 58981232
methyl 2-[(2,5-dimethyl-1,3-thiazole-4-carbonyl)amino]benzoate
CID 110861554
methyl 2-[(5-ethyl-4-methylthiophene-2-carbonyl)amino]benzoate
CID 43403969
methyl 2-[[2-[[2-[[(1S)-1-phenylethyl]amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]benzoate
CID 1328466
methyl 2-(cyclohexanecarbonylamino)-5-[(2-methoxycarbonylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17064247
methyl 2-(pyridazine-4-carbonylamino)benzoate
CID 112706538
methyl 2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 135530957
methyl 2-[[4-(phenylcarbamoyl)benzoyl]amino]benzoate
CID 109049254
methyl 2-[(5-chloro-2-methylbenzoyl)amino]benzoate
CID 115532221

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-methyl-3-thia-7-azatricyclo[6.5.0.02,6]trideca-1(8),2(6),4-triene-5-carbonyl)amino]benzoate?
The IUPAC name of methyl 2-[(4-methyl-3-thia-7-azatricyclo[6.5.0.02,6]trideca-1(8),2(6),4-triene-5-carbonyl)amino]benzoate (CID 20974363) is methyl 2-[(4-methyl-3-thia-7-azatricyclo[6.5.0.02,6]trideca-1(8),2(6),4-triene-5-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 2-[(4-methyl-3-thia-7-azatricyclo[6.5.0.02,6]trideca-1(8),2(6),4-triene-5-carbonyl)amino]benzoate?
The canonical SMILES for methyl 2-[(4-methyl-3-thia-7-azatricyclo[6.5.0.02,6]trideca-1(8),2(6),4-triene-5-carbonyl)amino]benzoate is COC(=O)c1ccccc1NC(=O)c1c(C)sc2c3c([nH]c12)CCCCC3.
What is the InChIKey of methyl 2-[(4-methyl-3-thia-7-azatricyclo[6.5.0.02,6]trideca-1(8),2(6),4-triene-5-carbonyl)amino]benzoate?
The InChIKey is HSXRZZKXSHYXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-12-17(18-19(27-12)13-8-4-3-5-10-15(13)22-18)20(24)23-16-11-7-6-9-14(16)21(25)26-2/h6-7,9,11,22H,3-5,8,10H2,1-2H3,(H,23,24).
What are the key properties of methyl 2-[(4-methyl-3-thia-7-azatricyclo[6.5.0.02,6]trideca-1(8),2(6),4-triene-5-carbonyl)amino]benzoate?
methyl 2-[(4-methyl-3-thia-7-azatricyclo[6.5.0.02,6]trideca-1(8),2(6),4-triene-5-carbonyl)amino]benzoate has a molecular weight of 382.49 g/mol, XLogP of 4.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-methyl-3-thia-7-azatricyclo[6.5.0.02,6]trideca-1(8),2(6),4-triene-5-carbonyl)amino]benzoate is sourced from PubChem (CID 20974363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).