[1-[(3-ethoxycarbonyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxobutan-2-yl] pyridine-3-carboxylate

C25H24N2O5S — CID 23916381

IUPAC[1-[(3-ethoxycarbonyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxobutan-2-yl] pyridine-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(CC)OC(=O)c2cccnc2)sc2c1CCc1ccccc1-2
InChIInChI=1S/C25H24N2O5S/c1-3-19(32-24(29)16-9-7-13-26-14-16)22(28)27-23-20(25(30)31-4-2)18-12-11-15-8-5-6-10-17(15)21(18)33-23/h5-10,13-14,19H,3-4,11-12H2,1-2H3,(H,27,28)
InChIKeyFMLDBAWBPZCVEA-UHFFFAOYSA-N
MW464.54 g/mol
LogP4.66
Rot. Bonds7

About [1-[(3-ethoxycarbonyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxobutan-2-yl] pyridine-3-carboxylate

[1-[(3-ethoxycarbonyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxobutan-2-yl] pyridine-3-carboxylate (PubChem CID 23916381) has the molecular formula C25H24N2O5S and a molecular weight of 464.54 g/mol. Its IUPAC name is [1-[(3-ethoxycarbonyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxobutan-2-yl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[1-[(3-ethoxycarbonyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxobutan-2-yl] pyridine-3-carboxylate
PubChem CID23916381
Molecular FormulaC25H24N2O5S
Molecular Weight464.54 g/mol
Exact Mass464.14
IUPAC Name[1-[(3-ethoxycarbonyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxobutan-2-yl] pyridine-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(CC)OC(=O)c2cccnc2)sc2c1CCc1ccccc1-2
InChIInChI=1S/C25H24N2O5S/c1-3-19(32-24(29)16-9-7-13-26-14-16)22(28)27-23-20(25(30)31-4-2)18-12-11-15-8-5-6-10-17(15)21(18)33-23/h5-10,13-14,19H,3-4,11-12H2,1-2H3,(H,27,28)
InChIKeyFMLDBAWBPZCVEA-UHFFFAOYSA-N
XLogP4.66
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [1-[(3-ethoxycarbonyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxobutan-2-yl] pyridine-3-carboxylate with MolForge

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Related Compounds

[1-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-1-oxobutan-2-yl] pyridine-3-carboxylate
CID 23916380
[1-[(3-methoxycarbonyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxobutan-2-yl] 2-chloropyridine-4-carboxylate
CID 23774297
ethyl 2-(cyclopropanecarbonylamino)-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate
CID 23973069
[1-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 23888091
ethyl 2-[[3-amino-6-(2-methylpropyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate
CID 23830042
[1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxobutan-2-yl] pyridine-3-carboxylate
CID 23944113
ethyl 2-[[2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]acetyl]amino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate
CID 23914225
ethyl 2-[(2-methoxyacetyl)amino]-4H-indeno[1,2-b]thiophene-3-carboxylate
CID 46094733
[1-[(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
CID 23774275
ethyl 2-[3-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]propanoylamino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate
CID 23889473
methyl 2-[(2-chloroacetyl)amino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate
CID 91691049
ethyl 2-(3-phenylpropanoylamino)-4H-indeno[1,2-b]thiophene-3-carboxylate
CID 46094939

Frequently Asked Questions

What is the IUPAC name of [1-[(3-ethoxycarbonyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxobutan-2-yl] pyridine-3-carboxylate?
The IUPAC name of [1-[(3-ethoxycarbonyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxobutan-2-yl] pyridine-3-carboxylate (CID 23916381) is [1-[(3-ethoxycarbonyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxobutan-2-yl] pyridine-3-carboxylate.
What is the SMILES notation for [1-[(3-ethoxycarbonyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxobutan-2-yl] pyridine-3-carboxylate?
The canonical SMILES for [1-[(3-ethoxycarbonyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxobutan-2-yl] pyridine-3-carboxylate is CCOC(=O)c1c(NC(=O)C(CC)OC(=O)c2cccnc2)sc2c1CCc1ccccc1-2.
What is the InChIKey of [1-[(3-ethoxycarbonyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxobutan-2-yl] pyridine-3-carboxylate?
The InChIKey is FMLDBAWBPZCVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O5S/c1-3-19(32-24(29)16-9-7-13-26-14-16)22(28)27-23-20(25(30)31-4-2)18-12-11-15-8-5-6-10-17(15)21(18)33-23/h5-10,13-14,19H,3-4,11-12H2,1-2H3,(H,27,28).
What are the key properties of [1-[(3-ethoxycarbonyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxobutan-2-yl] pyridine-3-carboxylate?
[1-[(3-ethoxycarbonyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxobutan-2-yl] pyridine-3-carboxylate has a molecular weight of 464.54 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-ethoxycarbonyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxobutan-2-yl] pyridine-3-carboxylate is sourced from PubChem (CID 23916381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).