ethyl 3-methyl-5-[[3-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]thiophene-2-carboxylate

C21H26N2O5S2 — CID 42905569

IUPACethyl 3-methyl-5-[[3-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3C)c2)cc1C
InChIInChI=1S/C21H26N2O5S2/c1-4-28-21(25)19-14(2)12-18(29-19)22-20(24)16-9-7-10-17(13-16)30(26,27)23-11-6-5-8-15(23)3/h7,9-10,12-13,15H,4-6,8,11H2,1-3H3,(H,22,24)
InChIKeyVJRUYMMPNNZIMM-UHFFFAOYSA-N
MW450.58 g/mol
LogP4.05
Rot. Bonds6

About ethyl 3-methyl-5-[[3-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]thiophene-2-carboxylate

ethyl 3-methyl-5-[[3-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]thiophene-2-carboxylate (PubChem CID 42905569) has the molecular formula C21H26N2O5S2 and a molecular weight of 450.58 g/mol. Its IUPAC name is ethyl 3-methyl-5-[[3-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-5-[[3-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]thiophene-2-carboxylate
PubChem CID42905569
Molecular FormulaC21H26N2O5S2
Molecular Weight450.58 g/mol
Exact Mass450.13
IUPAC Nameethyl 3-methyl-5-[[3-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3C)c2)cc1C
InChIInChI=1S/C21H26N2O5S2/c1-4-28-21(25)19-14(2)12-18(29-19)22-20(24)16-9-7-10-17(13-16)30(26,27)23-11-6-5-8-15(23)3/h7,9-10,12-13,15H,4-6,8,11H2,1-3H3,(H,22,24)
InChIKeyVJRUYMMPNNZIMM-UHFFFAOYSA-N
XLogP4.05
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2S)-2-methylpiperidin-1-yl]sulfonyl-N-(2,4,6-trimethylphenyl)benzamide
CID 26085937
[2-(ethoxycarbonylamino)-2-oxoethyl] 3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7829699
N-(2-amino-2-methylpropyl)-3-(2-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
CID 119629639
N-(5-chloro-2-methylphenyl)-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 8502363
N-cyclopropyl-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 9165564
N-(2-chloro-4,6-dimethylphenyl)-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 26200344
N-(2-chlorophenyl)-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 9411283
3-[(2R)-2-methylpiperidin-1-yl]sulfonyl-N-phenylmethoxybenzamide
CID 9227506
ethyl 5-[(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-3-methylthiophene-2-carboxylate
CID 55597699
N-(5-ethylsulfonyl-2-hydroxyphenyl)-3-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 55383504
ethyl 5-[[1-(benzenesulfonyl)piperidine-4-carbonyl]amino]-3-methylthiophene-2-carboxylate
CID 26901059
[2-oxo-2-(propylamino)ethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7829690

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-5-[[3-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]thiophene-2-carboxylate?
The IUPAC name of ethyl 3-methyl-5-[[3-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]thiophene-2-carboxylate (CID 42905569) is ethyl 3-methyl-5-[[3-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-5-[[3-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]thiophene-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-5-[[3-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]thiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3C)c2)cc1C.
What is the InChIKey of ethyl 3-methyl-5-[[3-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]thiophene-2-carboxylate?
The InChIKey is VJRUYMMPNNZIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S2/c1-4-28-21(25)19-14(2)12-18(29-19)22-20(24)16-9-7-10-17(13-16)30(26,27)23-11-6-5-8-15(23)3/h7,9-10,12-13,15H,4-6,8,11H2,1-3H3,(H,22,24).
What are the key properties of ethyl 3-methyl-5-[[3-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]thiophene-2-carboxylate?
ethyl 3-methyl-5-[[3-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]thiophene-2-carboxylate has a molecular weight of 450.58 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-5-[[3-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 42905569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).