ethyl 4-(4-methylphenyl)-2-[[2-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-2-oxoethyl]amino]thiophene-3-carboxylate

C28H32N2O5S2 — CID 110829358

IUPACethyl 4-(4-methylphenyl)-2-[[2-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-2-oxoethyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2)csc1NCC(=O)c1cccc(S(=O)(=O)N2CCCC(C)C2)c1
InChIInChI=1S/C28H32N2O5S2/c1-4-35-28(32)26-24(21-12-10-19(2)11-13-21)18-36-27(26)29-16-25(31)22-8-5-9-23(15-22)37(33,34)30-14-6-7-20(3)17-30/h5,8-13,15,18,20,29H,4,6-7,14,16-17H2,1-3H3
InChIKeyBKZCKIPNTOWYRS-UHFFFAOYSA-N
MW540.71 g/mol
LogP5.62
Rot. Bonds9

About ethyl 4-(4-methylphenyl)-2-[[2-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-2-oxoethyl]amino]thiophene-3-carboxylate

ethyl 4-(4-methylphenyl)-2-[[2-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-2-oxoethyl]amino]thiophene-3-carboxylate (PubChem CID 110829358) has the molecular formula C28H32N2O5S2 and a molecular weight of 540.71 g/mol. Its IUPAC name is ethyl 4-(4-methylphenyl)-2-[[2-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-2-oxoethyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-methylphenyl)-2-[[2-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-2-oxoethyl]amino]thiophene-3-carboxylate
PubChem CID110829358
Molecular FormulaC28H32N2O5S2
Molecular Weight540.71 g/mol
Exact Mass540.18
IUPAC Nameethyl 4-(4-methylphenyl)-2-[[2-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-2-oxoethyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2)csc1NCC(=O)c1cccc(S(=O)(=O)N2CCCC(C)C2)c1
InChIInChI=1S/C28H32N2O5S2/c1-4-35-28(32)26-24(21-12-10-19(2)11-13-21)18-36-27(26)29-16-25(31)22-8-5-9-23(15-22)37(33,34)30-14-6-7-20(3)17-30/h5,8-13,15,18,20,29H,4,6-7,14,16-17H2,1-3H3
InChIKeyBKZCKIPNTOWYRS-UHFFFAOYSA-N
XLogP5.62
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.71
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-(4-methylphenyl)-2-[[2-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-2-oxoethyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 4-(4-methylphenyl)-2-(phenacylamino)thiophene-3-carboxylate
CID 110825140
2-[(4-methylphenyl)methylamino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110824705
ethyl 5-acetyl-4-methyl-2-[[2-oxo-2-(3-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]thiophene-3-carboxylate
CID 110828941
ethyl 5-acetyl-2-[[2-[3-(azepan-1-ylsulfonyl)phenyl]-2-oxoethyl]amino]-4-methylthiophene-3-carboxylate
CID 110829079
1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-[4-(3-methylpiperidin-1-yl)sulfonylanilino]ethanone
CID 110829801
2-[4-(azepan-1-ylsulfonyl)anilino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829385
ethyl 1-[3-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 110830330
ethyl 2-[[2-[3-(azepan-1-ylsulfonyl)benzoyl]oxyacetyl]amino]-4-phenylthiophene-3-carboxylate
CID 23825496
2-[[2-(diethylamino)-2-(4-methylphenyl)ethyl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829448
1-(4-methylphenyl)-2-[4-(3-methylpiperidin-1-yl)sulfonylanilino]ethanone
CID 110825912
2-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829438
ethyl 2-[[2-(3-methylpiperidin-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 5012315

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methylphenyl)-2-[[2-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-2-oxoethyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(4-methylphenyl)-2-[[2-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-2-oxoethyl]amino]thiophene-3-carboxylate (CID 110829358) is ethyl 4-(4-methylphenyl)-2-[[2-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-2-oxoethyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-methylphenyl)-2-[[2-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-2-oxoethyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(4-methylphenyl)-2-[[2-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-2-oxoethyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(C)cc2)csc1NCC(=O)c1cccc(S(=O)(=O)N2CCCC(C)C2)c1.
What is the InChIKey of ethyl 4-(4-methylphenyl)-2-[[2-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-2-oxoethyl]amino]thiophene-3-carboxylate?
The InChIKey is BKZCKIPNTOWYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O5S2/c1-4-35-28(32)26-24(21-12-10-19(2)11-13-21)18-36-27(26)29-16-25(31)22-8-5-9-23(15-22)37(33,34)30-14-6-7-20(3)17-30/h5,8-13,15,18,20,29H,4,6-7,14,16-17H2,1-3H3.
What are the key properties of ethyl 4-(4-methylphenyl)-2-[[2-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-2-oxoethyl]amino]thiophene-3-carboxylate?
ethyl 4-(4-methylphenyl)-2-[[2-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-2-oxoethyl]amino]thiophene-3-carboxylate has a molecular weight of 540.71 g/mol, XLogP of 5.62, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methylphenyl)-2-[[2-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-2-oxoethyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 110829358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).