ethyl 2-[[2-[3-(methanesulfonamidomethyl)piperidin-1-yl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate

C20H27N3O5S3 — CID 55853038

IUPACethyl 2-[[2-[3-(methanesulfonamidomethyl)piperidin-1-yl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccs2)csc1NC(=O)CN1CCCC(CNS(C)(=O)=O)C1
InChIInChI=1S/C20H27N3O5S3/c1-3-28-20(25)18-15(16-7-5-9-29-16)13-30-19(18)22-17(24)12-23-8-4-6-14(11-23)10-21-31(2,26)27/h5,7,9,13-14,21H,3-4,6,8,10-12H2,1-2H3,(H,22,24)
InChIKeyJYEHXOGENKADEB-UHFFFAOYSA-N
MW485.65 g/mol
LogP2.85
Rot. Bonds9

About ethyl 2-[[2-[3-(methanesulfonamidomethyl)piperidin-1-yl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate

ethyl 2-[[2-[3-(methanesulfonamidomethyl)piperidin-1-yl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate (PubChem CID 55853038) has the molecular formula C20H27N3O5S3 and a molecular weight of 485.65 g/mol. Its IUPAC name is ethyl 2-[[2-[3-(methanesulfonamidomethyl)piperidin-1-yl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[3-(methanesulfonamidomethyl)piperidin-1-yl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
PubChem CID55853038
Molecular FormulaC20H27N3O5S3
Molecular Weight485.65 g/mol
Exact Mass485.11
IUPAC Nameethyl 2-[[2-[3-(methanesulfonamidomethyl)piperidin-1-yl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccs2)csc1NC(=O)CN1CCCC(CNS(C)(=O)=O)C1
InChIInChI=1S/C20H27N3O5S3/c1-3-28-20(25)18-15(16-7-5-9-29-16)13-30-19(18)22-17(24)12-23-8-4-6-14(11-23)10-21-31(2,26)27/h5,7,9,13-14,21H,3-4,6,8,10-12H2,1-2H3,(H,22,24)
InChIKeyJYEHXOGENKADEB-UHFFFAOYSA-N
XLogP2.85
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.65
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

Analyze ethyl 2-[[2-[3-(methanesulfonamidomethyl)piperidin-1-yl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 1-[2-[(3-ethoxycarbonyl-4-thiophen-2-ylthiophen-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylate
CID 5131629
ethyl 2-[[2-(2-methylpiperidin-1-yl)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 3854899
ethyl 2-[[2-(2-methylpiperidin-1-yl)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate;oxalic acid
CID 45042461
ethyl 2-[[2-(3-methylpiperidin-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 5012315
ethyl 2-[[2-[4-(2-methoxyacetyl)piperazin-1-yl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 55843325
ethyl 2-[[2-(azepan-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 2132970
ethyl 4-(furan-2-yl)-2-[[2-(3-pyrrolidin-1-ylpiperidin-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 78899551
ethyl 2-[[2-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 55838479
ethyl 2-(4-aminobutanoylamino)-4-thiophen-2-ylthiophene-3-carboxylate
CID 82034031
ethyl 2-[[2-[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 55680611
ethyl 4-thiophen-2-yl-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate
CID 895440
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate
CID 7791884

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[3-(methanesulfonamidomethyl)piperidin-1-yl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[3-(methanesulfonamidomethyl)piperidin-1-yl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate (CID 55853038) is ethyl 2-[[2-[3-(methanesulfonamidomethyl)piperidin-1-yl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[3-(methanesulfonamidomethyl)piperidin-1-yl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[3-(methanesulfonamidomethyl)piperidin-1-yl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate is CCOC(=O)c1c(-c2cccs2)csc1NC(=O)CN1CCCC(CNS(C)(=O)=O)C1.
What is the InChIKey of ethyl 2-[[2-[3-(methanesulfonamidomethyl)piperidin-1-yl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate?
The InChIKey is JYEHXOGENKADEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O5S3/c1-3-28-20(25)18-15(16-7-5-9-29-16)13-30-19(18)22-17(24)12-23-8-4-6-14(11-23)10-21-31(2,26)27/h5,7,9,13-14,21H,3-4,6,8,10-12H2,1-2H3,(H,22,24).
What are the key properties of ethyl 2-[[2-[3-(methanesulfonamidomethyl)piperidin-1-yl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate?
ethyl 2-[[2-[3-(methanesulfonamidomethyl)piperidin-1-yl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate has a molecular weight of 485.65 g/mol, XLogP of 2.85, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[3-(methanesulfonamidomethyl)piperidin-1-yl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate is sourced from PubChem (CID 55853038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).