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

C24H21ClN2O5S — CID 23774297

IUPAC[1-[(3-methoxycarbonyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxobutan-2-yl] 2-chloropyridine-4-carboxylate
SMILESCCC(OC(=O)c1ccnc(Cl)c1)C(=O)Nc1sc2c(c1C(=O)OC)CCc1ccccc1-2
InChIInChI=1S/C24H21ClN2O5S/c1-3-17(32-23(29)14-10-11-26-18(25)12-14)21(28)27-22-19(24(30)31-2)16-9-8-13-6-4-5-7-15(13)20(16)33-22/h4-7,10-12,17H,3,8-9H2,1-2H3,(H,27,28)
InChIKeyVQHONWWCRYXFBS-UHFFFAOYSA-N
MW484.96 g/mol
LogP4.92
Rot. Bonds6

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

[1-[(3-methoxycarbonyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxobutan-2-yl] 2-chloropyridine-4-carboxylate (PubChem CID 23774297) has the molecular formula C24H21ClN2O5S and a molecular weight of 484.96 g/mol. Its IUPAC name is [1-[(3-methoxycarbonyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxobutan-2-yl] 2-chloropyridine-4-carboxylate.

Molecular Properties

Compound Name[1-[(3-methoxycarbonyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxobutan-2-yl] 2-chloropyridine-4-carboxylate
PubChem CID23774297
Molecular FormulaC24H21ClN2O5S
Molecular Weight484.96 g/mol
Exact Mass484.09
IUPAC Name[1-[(3-methoxycarbonyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxobutan-2-yl] 2-chloropyridine-4-carboxylate
SMILESCCC(OC(=O)c1ccnc(Cl)c1)C(=O)Nc1sc2c(c1C(=O)OC)CCc1ccccc1-2
InChIInChI=1S/C24H21ClN2O5S/c1-3-17(32-23(29)14-10-11-26-18(25)12-14)21(28)27-22-19(24(30)31-2)16-9-8-13-6-4-5-7-15(13)20(16)33-22/h4-7,10-12,17H,3,8-9H2,1-2H3,(H,27,28)
InChIKeyVQHONWWCRYXFBS-UHFFFAOYSA-N
XLogP4.92
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.96
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[(3-ethoxycarbonyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxobutan-2-yl] pyridine-3-carboxylate
CID 23916381
methyl 2-[(2-chloroacetyl)amino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate
CID 91691049
[1-oxo-1-(pyridin-3-ylamino)butan-2-yl] 2-chloropyridine-4-carboxylate
CID 23860556
[1-oxo-1-(4-phenoxyanilino)butan-2-yl] 2-chloropyridine-4-carboxylate
CID 23916266
[1-[(3-methyl-2-pyridinyl)amino]-1-oxobutan-2-yl] 2-chloropyridine-4-carboxylate
CID 23972320
3-[2-(2-chloropyridine-4-carbonyl)oxybutanoylamino]benzoic acid
CID 23745016
methyl 2-[2-(1,3-benzoxazol-2-ylsulfanyl)propanoylamino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate
CID 23772405
methyl 2-[2-[2-(1,3-benzoxazol-2-yl)benzoyl]oxypropanoylamino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate
CID 23888076
[1-[(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
CID 23774275
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
[1-oxo-1-[4-(pyridin-2-ylsulfamoyl)anilino]butan-2-yl] 2-chloropyridine-4-carboxylate
CID 25034902
[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-chloropyridine-4-carboxylate
CID 23831957

Frequently Asked Questions

What is the IUPAC name of [1-[(3-methoxycarbonyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxobutan-2-yl] 2-chloropyridine-4-carboxylate?
The IUPAC name of [1-[(3-methoxycarbonyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxobutan-2-yl] 2-chloropyridine-4-carboxylate (CID 23774297) is [1-[(3-methoxycarbonyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxobutan-2-yl] 2-chloropyridine-4-carboxylate.
What is the SMILES notation for [1-[(3-methoxycarbonyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxobutan-2-yl] 2-chloropyridine-4-carboxylate?
The canonical SMILES for [1-[(3-methoxycarbonyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxobutan-2-yl] 2-chloropyridine-4-carboxylate is CCC(OC(=O)c1ccnc(Cl)c1)C(=O)Nc1sc2c(c1C(=O)OC)CCc1ccccc1-2.
What is the InChIKey of [1-[(3-methoxycarbonyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxobutan-2-yl] 2-chloropyridine-4-carboxylate?
The InChIKey is VQHONWWCRYXFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O5S/c1-3-17(32-23(29)14-10-11-26-18(25)12-14)21(28)27-22-19(24(30)31-2)16-9-8-13-6-4-5-7-15(13)20(16)33-22/h4-7,10-12,17H,3,8-9H2,1-2H3,(H,27,28).
What are the key properties of [1-[(3-methoxycarbonyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxobutan-2-yl] 2-chloropyridine-4-carboxylate?
[1-[(3-methoxycarbonyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxobutan-2-yl] 2-chloropyridine-4-carboxylate has a molecular weight of 484.96 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-methoxycarbonyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxobutan-2-yl] 2-chloropyridine-4-carboxylate is sourced from PubChem (CID 23774297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).