methyl 2-[2-(1,3-benzoxazol-2-ylsulfanyl)propanoylamino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate

C24H20N2O4S2 — CID 23772405

IUPACmethyl 2-[2-(1,3-benzoxazol-2-ylsulfanyl)propanoylamino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C(C)Sc2nc3ccccc3o2)sc2c1CCc1ccccc1-2
InChIInChI=1S/C24H20N2O4S2/c1-13(31-24-25-17-9-5-6-10-18(17)30-24)21(27)26-22-19(23(28)29-2)16-12-11-14-7-3-4-8-15(14)20(16)32-22/h3-10,13H,11-12H2,1-2H3,(H,26,27)
InChIKeySBNQFPVCJPRETK-UHFFFAOYSA-N
MW464.57 g/mol
LogP5.56
Rot. Bonds5

About methyl 2-[2-(1,3-benzoxazol-2-ylsulfanyl)propanoylamino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate

methyl 2-[2-(1,3-benzoxazol-2-ylsulfanyl)propanoylamino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate (PubChem CID 23772405) has the molecular formula C24H20N2O4S2 and a molecular weight of 464.57 g/mol. Its IUPAC name is methyl 2-[2-(1,3-benzoxazol-2-ylsulfanyl)propanoylamino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(1,3-benzoxazol-2-ylsulfanyl)propanoylamino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate
PubChem CID23772405
Molecular FormulaC24H20N2O4S2
Molecular Weight464.57 g/mol
Exact Mass464.09
IUPAC Namemethyl 2-[2-(1,3-benzoxazol-2-ylsulfanyl)propanoylamino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C(C)Sc2nc3ccccc3o2)sc2c1CCc1ccccc1-2
InChIInChI=1S/C24H20N2O4S2/c1-13(31-24-25-17-9-5-6-10-18(17)30-24)21(27)26-22-19(23(28)29-2)16-12-11-14-7-3-4-8-15(14)20(16)32-22/h3-10,13H,11-12H2,1-2H3,(H,26,27)
InChIKeySBNQFPVCJPRETK-UHFFFAOYSA-N
XLogP5.56
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.57
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[2-(1,3-benzoxazol-2-ylsulfanyl)propanoylamino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate with MolForge

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Related Compounds

methyl 2-[2-[2-(1,3-benzoxazol-2-yl)benzoyl]oxypropanoylamino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate
CID 23888076
methyl 2-[(2-chloroacetyl)amino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate
CID 91691049
2-[[(2R)-2-(1,3-benzoxazol-2-ylsulfanyl)propanoyl]amino]thiophene-3-carboxamide
CID 41321505
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-phenylphenyl)propanamide
CID 18075869
[1-[(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate
CID 23888075
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-iodophenyl)propanamide
CID 23914569
[1-[(3-methoxycarbonyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxobutan-2-yl] 2-chloropyridine-4-carboxylate
CID 23774297
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3,4-difluorophenyl)propanamide
CID 46619454
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-naphthalen-1-ylpropanamide
CID 7464840
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylpropanamide
CID 9414816
methyl 2-[(6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carbonyl)amino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate
CID 23858349
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-ethyl-6-methylphenyl)propanamide
CID 23886481

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(1,3-benzoxazol-2-ylsulfanyl)propanoylamino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate?
The IUPAC name of methyl 2-[2-(1,3-benzoxazol-2-ylsulfanyl)propanoylamino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate (CID 23772405) is methyl 2-[2-(1,3-benzoxazol-2-ylsulfanyl)propanoylamino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate.
What is the SMILES notation for methyl 2-[2-(1,3-benzoxazol-2-ylsulfanyl)propanoylamino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate?
The canonical SMILES for methyl 2-[2-(1,3-benzoxazol-2-ylsulfanyl)propanoylamino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate is COC(=O)c1c(NC(=O)C(C)Sc2nc3ccccc3o2)sc2c1CCc1ccccc1-2.
What is the InChIKey of methyl 2-[2-(1,3-benzoxazol-2-ylsulfanyl)propanoylamino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate?
The InChIKey is SBNQFPVCJPRETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O4S2/c1-13(31-24-25-17-9-5-6-10-18(17)30-24)21(27)26-22-19(23(28)29-2)16-12-11-14-7-3-4-8-15(14)20(16)32-22/h3-10,13H,11-12H2,1-2H3,(H,26,27).
What are the key properties of methyl 2-[2-(1,3-benzoxazol-2-ylsulfanyl)propanoylamino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate?
methyl 2-[2-(1,3-benzoxazol-2-ylsulfanyl)propanoylamino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate has a molecular weight of 464.57 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(1,3-benzoxazol-2-ylsulfanyl)propanoylamino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate is sourced from PubChem (CID 23772405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).