methyl 2-[2-[2-(1,3-benzoxazol-2-yl)benzoyl]oxypropanoylamino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate

C31H24N2O6S — CID 23888076

IUPACmethyl 2-[2-[2-(1,3-benzoxazol-2-yl)benzoyl]oxypropanoylamino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C(C)OC(=O)c2ccccc2-c2nc3ccccc3o2)sc2c1CCc1ccccc1-2
InChIInChI=1S/C31H24N2O6S/c1-17(38-30(35)21-12-6-5-11-20(21)28-32-23-13-7-8-14-24(23)39-28)27(34)33-29-25(31(36)37-2)22-16-15-18-9-3-4-10-19(18)26(22)40-29/h3-14,17H,15-16H2,1-2H3,(H,33,34)
InChIKeyFVQMNXUZLIHVIC-UHFFFAOYSA-N
MW552.61 g/mol
LogP6.29
Rot. Bonds6

About methyl 2-[2-[2-(1,3-benzoxazol-2-yl)benzoyl]oxypropanoylamino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate

methyl 2-[2-[2-(1,3-benzoxazol-2-yl)benzoyl]oxypropanoylamino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate (PubChem CID 23888076) has the molecular formula C31H24N2O6S and a molecular weight of 552.61 g/mol. Its IUPAC name is methyl 2-[2-[2-(1,3-benzoxazol-2-yl)benzoyl]oxypropanoylamino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-[2-(1,3-benzoxazol-2-yl)benzoyl]oxypropanoylamino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate
PubChem CID23888076
Molecular FormulaC31H24N2O6S
Molecular Weight552.61 g/mol
Exact Mass552.14
IUPAC Namemethyl 2-[2-[2-(1,3-benzoxazol-2-yl)benzoyl]oxypropanoylamino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C(C)OC(=O)c2ccccc2-c2nc3ccccc3o2)sc2c1CCc1ccccc1-2
InChIInChI=1S/C31H24N2O6S/c1-17(38-30(35)21-12-6-5-11-20(21)28-32-23-13-7-8-14-24(23)39-28)27(34)33-29-25(31(36)37-2)22-16-15-18-9-3-4-10-19(18)26(22)40-29/h3-14,17H,15-16H2,1-2H3,(H,33,34)
InChIKeyFVQMNXUZLIHVIC-UHFFFAOYSA-N
XLogP6.29
TPSA107.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.61
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

[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
methyl 2-[2-(1,3-benzoxazol-2-ylsulfanyl)propanoylamino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate
CID 23772405
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate
CID 23773773
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate
CID 23773774
[1-[(2-methylquinolin-4-yl)amino]-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate
CID 23803038
[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate
CID 23943968
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate
CID 25039802
[1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate
CID 23860201
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate
CID 23943967
[1-[(3-methoxycarbonyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxobutan-2-yl] 2-chloropyridine-4-carboxylate
CID 23774297
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate
CID 23915939
[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate
CID 23860521

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-(1,3-benzoxazol-2-yl)benzoyl]oxypropanoylamino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate?
The IUPAC name of methyl 2-[2-[2-(1,3-benzoxazol-2-yl)benzoyl]oxypropanoylamino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate (CID 23888076) is methyl 2-[2-[2-(1,3-benzoxazol-2-yl)benzoyl]oxypropanoylamino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate.
What is the SMILES notation for methyl 2-[2-[2-(1,3-benzoxazol-2-yl)benzoyl]oxypropanoylamino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate?
The canonical SMILES for methyl 2-[2-[2-(1,3-benzoxazol-2-yl)benzoyl]oxypropanoylamino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate is COC(=O)c1c(NC(=O)C(C)OC(=O)c2ccccc2-c2nc3ccccc3o2)sc2c1CCc1ccccc1-2.
What is the InChIKey of methyl 2-[2-[2-(1,3-benzoxazol-2-yl)benzoyl]oxypropanoylamino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate?
The InChIKey is FVQMNXUZLIHVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N2O6S/c1-17(38-30(35)21-12-6-5-11-20(21)28-32-23-13-7-8-14-24(23)39-28)27(34)33-29-25(31(36)37-2)22-16-15-18-9-3-4-10-19(18)26(22)40-29/h3-14,17H,15-16H2,1-2H3,(H,33,34).
What are the key properties of methyl 2-[2-[2-(1,3-benzoxazol-2-yl)benzoyl]oxypropanoylamino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate?
methyl 2-[2-[2-(1,3-benzoxazol-2-yl)benzoyl]oxypropanoylamino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate has a molecular weight of 552.61 g/mol, XLogP of 6.29, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-(1,3-benzoxazol-2-yl)benzoyl]oxypropanoylamino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate is sourced from PubChem (CID 23888076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).