ethyl 2-[[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C24H30N2O5S2 — CID 23742056

IUPACethyl 2-[[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3C)cc2)sc2c1CCCC2
InChIInChI=1S/C24H30N2O5S2/c1-3-31-24(28)21-19-9-4-5-10-20(19)32-23(21)25-22(27)17-11-13-18(14-12-17)33(29,30)26-15-7-6-8-16(26)2/h11-14,16H,3-10,15H2,1-2H3,(H,25,27)
InChIKeyNCWUUUCCISMPLA-UHFFFAOYSA-N
MW490.65 g/mol
LogP4.62
Rot. Bonds6

About ethyl 2-[[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 23742056) has the molecular formula C24H30N2O5S2 and a molecular weight of 490.65 g/mol. Its IUPAC name is ethyl 2-[[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID23742056
Molecular FormulaC24H30N2O5S2
Molecular Weight490.65 g/mol
Exact Mass490.16
IUPAC Nameethyl 2-[[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3C)cc2)sc2c1CCCC2
InChIInChI=1S/C24H30N2O5S2/c1-3-31-24(28)21-19-9-4-5-10-20(19)32-23(21)25-22(27)17-11-13-18(14-12-17)33(29,30)26-15-7-6-8-16(26)2/h11-14,16H,3-10,15H2,1-2H3,(H,25,27)
InChIKeyNCWUUUCCISMPLA-UHFFFAOYSA-N
XLogP4.62
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.65
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 6-methyl-2-[[4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 40855253
N-methyl-2-[[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 16825453
methyl 2-[[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 4127110
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 4578332
ethyl 2-[[4-[cyclopentyl(methyl)sulfamoyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 43947306
ethyl 2-[[4-[cyclopropyl(methyl)sulfamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 41363992
ethyl 2-[[1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 16827629
2-[[4-[(2R)-2-ethylpiperidin-1-yl]sulfonylbenzoyl]amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 41140010
ethyl N-[6-benzyl-2-[[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate
CID 3612809
N-[3-(acetamidocarbamoyl)-6-acetyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 4277943
ethyl 2-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18846728
ethyl 2-[(4-tert-butylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4152330

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 23742056) is ethyl 2-[[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3C)cc2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is NCWUUUCCISMPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O5S2/c1-3-31-24(28)21-19-9-4-5-10-20(19)32-23(21)25-22(27)17-11-13-18(14-12-17)33(29,30)26-15-7-6-8-16(26)2/h11-14,16H,3-10,15H2,1-2H3,(H,25,27).
What are the key properties of ethyl 2-[[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 490.65 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 23742056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).