ethyl 4,5-dimethyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]amino]thiophene-3-carboxylate

C22H28N2O5S2 — CID 23789946

IUPACethyl 4,5-dimethyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCC(C)C3)cc2)sc(C)c1C
InChIInChI=1S/C22H28N2O5S2/c1-5-29-22(26)19-15(3)16(4)30-21(19)23-20(25)17-8-10-18(11-9-17)31(27,28)24-12-6-7-14(2)13-24/h8-11,14H,5-7,12-13H2,1-4H3,(H,23,25)
InChIKeyIXWYCFCKPVASLI-UHFFFAOYSA-N
MW464.61 g/mol
LogP4.21
Rot. Bonds6

About ethyl 4,5-dimethyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]amino]thiophene-3-carboxylate

ethyl 4,5-dimethyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]amino]thiophene-3-carboxylate (PubChem CID 23789946) has the molecular formula C22H28N2O5S2 and a molecular weight of 464.61 g/mol. Its IUPAC name is ethyl 4,5-dimethyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dimethyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]amino]thiophene-3-carboxylate
PubChem CID23789946
Molecular FormulaC22H28N2O5S2
Molecular Weight464.61 g/mol
Exact Mass464.14
IUPAC Nameethyl 4,5-dimethyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCC(C)C3)cc2)sc(C)c1C
InChIInChI=1S/C22H28N2O5S2/c1-5-29-22(26)19-15(3)16(4)30-21(19)23-20(25)17-8-10-18(11-9-17)31(27,28)24-12-6-7-14(2)13-24/h8-11,14H,5-7,12-13H2,1-4H3,(H,23,25)
InChIKeyIXWYCFCKPVASLI-UHFFFAOYSA-N
XLogP4.21
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4,5-dimethyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 42100761
diethyl 3-methyl-5-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiophene-2,4-dicarboxylate
CID 2883986
ethyl 2-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 16861586
ethyl 2-[(4-ethylsulfonylbenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 7579443
methyl 2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 43981326
ethyl 3-[[4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoyl]amino]-1-benzofuran-2-carboxylate
CID 42427921
ethyl 2-[[4-(3-ethoxycarbonylpiperidin-1-yl)sulfonylbenzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 23764831
ethyl 2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 3273051
methyl 3-carbamoyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43993560
diethyl 5-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 16861579
6-acetyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 3495362
2-[[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-N,N,6-tripropyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 43951485

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dimethyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4,5-dimethyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]amino]thiophene-3-carboxylate (CID 23789946) is ethyl 4,5-dimethyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4,5-dimethyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4,5-dimethyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCC(C)C3)cc2)sc(C)c1C.
What is the InChIKey of ethyl 4,5-dimethyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]amino]thiophene-3-carboxylate?
The InChIKey is IXWYCFCKPVASLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5S2/c1-5-29-22(26)19-15(3)16(4)30-21(19)23-20(25)17-8-10-18(11-9-17)31(27,28)24-12-6-7-14(2)13-24/h8-11,14H,5-7,12-13H2,1-4H3,(H,23,25).
What are the key properties of ethyl 4,5-dimethyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]amino]thiophene-3-carboxylate?
ethyl 4,5-dimethyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]amino]thiophene-3-carboxylate has a molecular weight of 464.61 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dimethyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 23789946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).