ethyl 3-[(2,4-dimethyl-1,3-thiazolidin-5-yl)methyl]-6-[(1-methylcyclopropyl)sulfamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate

C21H37N3O4S2 — CID 140884759

IUPACethyl 3-[(2,4-dimethyl-1,3-thiazolidin-5-yl)methyl]-6-[(1-methylcyclopropyl)sulfamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
SMILESCCOC(=O)N1CC(CC2SC(C)NC2C)C2CCC(S(=O)(=O)NC3(C)CC3)CC21
InChIInChI=1S/C21H37N3O4S2/c1-5-28-20(25)24-12-15(10-19-13(2)22-14(3)29-19)17-7-6-16(11-18(17)24)30(26,27)23-21(4)8-9-21/h13-19,22-23H,5-12H2,1-4H3
InChIKeyFUAIMKLQHYOQQO-UHFFFAOYSA-N
MW459.68 g/mol
LogP2.91
Rot. Bonds6

About ethyl 3-[(2,4-dimethyl-1,3-thiazolidin-5-yl)methyl]-6-[(1-methylcyclopropyl)sulfamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate

ethyl 3-[(2,4-dimethyl-1,3-thiazolidin-5-yl)methyl]-6-[(1-methylcyclopropyl)sulfamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate (PubChem CID 140884759) has the molecular formula C21H37N3O4S2 and a molecular weight of 459.68 g/mol. Its IUPAC name is ethyl 3-[(2,4-dimethyl-1,3-thiazolidin-5-yl)methyl]-6-[(1-methylcyclopropyl)sulfamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2,4-dimethyl-1,3-thiazolidin-5-yl)methyl]-6-[(1-methylcyclopropyl)sulfamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
PubChem CID140884759
Molecular FormulaC21H37N3O4S2
Molecular Weight459.68 g/mol
Exact Mass459.22
IUPAC Nameethyl 3-[(2,4-dimethyl-1,3-thiazolidin-5-yl)methyl]-6-[(1-methylcyclopropyl)sulfamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
SMILESCCOC(=O)N1CC(CC2SC(C)NC2C)C2CCC(S(=O)(=O)NC3(C)CC3)CC21
InChIInChI=1S/C21H37N3O4S2/c1-5-28-20(25)24-12-15(10-19-13(2)22-14(3)29-19)17-7-6-16(11-18(17)24)30(26,27)23-21(4)8-9-21/h13-19,22-23H,5-12H2,1-4H3
InChIKeyFUAIMKLQHYOQQO-UHFFFAOYSA-N
XLogP2.91
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.68
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[(2,4-dimethyl-1,3-thiazolidin-5-yl)methyl]-6-[(1-methylcyclopropyl)sulfamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2,4-dimethyl-1,3-thiazolidin-5-yl)methyl]-6-[(1-methylcyclopropyl)sulfamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The IUPAC name of ethyl 3-[(2,4-dimethyl-1,3-thiazolidin-5-yl)methyl]-6-[(1-methylcyclopropyl)sulfamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate (CID 140884759) is ethyl 3-[(2,4-dimethyl-1,3-thiazolidin-5-yl)methyl]-6-[(1-methylcyclopropyl)sulfamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate.
What is the SMILES notation for ethyl 3-[(2,4-dimethyl-1,3-thiazolidin-5-yl)methyl]-6-[(1-methylcyclopropyl)sulfamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The canonical SMILES for ethyl 3-[(2,4-dimethyl-1,3-thiazolidin-5-yl)methyl]-6-[(1-methylcyclopropyl)sulfamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate is CCOC(=O)N1CC(CC2SC(C)NC2C)C2CCC(S(=O)(=O)NC3(C)CC3)CC21.
What is the InChIKey of ethyl 3-[(2,4-dimethyl-1,3-thiazolidin-5-yl)methyl]-6-[(1-methylcyclopropyl)sulfamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The InChIKey is FUAIMKLQHYOQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N3O4S2/c1-5-28-20(25)24-12-15(10-19-13(2)22-14(3)29-19)17-7-6-16(11-18(17)24)30(26,27)23-21(4)8-9-21/h13-19,22-23H,5-12H2,1-4H3.
What are the key properties of ethyl 3-[(2,4-dimethyl-1,3-thiazolidin-5-yl)methyl]-6-[(1-methylcyclopropyl)sulfamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
ethyl 3-[(2,4-dimethyl-1,3-thiazolidin-5-yl)methyl]-6-[(1-methylcyclopropyl)sulfamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate has a molecular weight of 459.68 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2,4-dimethyl-1,3-thiazolidin-5-yl)methyl]-6-[(1-methylcyclopropyl)sulfamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate is sourced from PubChem (CID 140884759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).