ethyl 4-(4-chlorophenyl)-2-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]thiophene-3-carboxylate

C23H23ClN2O5S3 — CID 4089309

IUPACethyl 4-(4-chlorophenyl)-2-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C23H23ClN2O5S3/c1-2-31-23(28)20-18(15-5-7-17(24)8-6-15)14-33-22(20)25-21(27)16-9-11-26(12-10-16)34(29,30)19-4-3-13-32-19/h3-8,13-14,16H,2,9-12H2,1H3,(H,25,27)
InChIKeyAVSJJMUKSYUFNT-UHFFFAOYSA-N
MW539.10 g/mol
LogP5.35
Rot. Bonds7

About ethyl 4-(4-chlorophenyl)-2-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]thiophene-3-carboxylate

ethyl 4-(4-chlorophenyl)-2-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]thiophene-3-carboxylate (PubChem CID 4089309) has the molecular formula C23H23ClN2O5S3 and a molecular weight of 539.10 g/mol. Its IUPAC name is ethyl 4-(4-chlorophenyl)-2-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-chlorophenyl)-2-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]thiophene-3-carboxylate
PubChem CID4089309
Molecular FormulaC23H23ClN2O5S3
Molecular Weight539.10 g/mol
Exact Mass538.05
IUPAC Nameethyl 4-(4-chlorophenyl)-2-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C23H23ClN2O5S3/c1-2-31-23(28)20-18(15-5-7-17(24)8-6-15)14-33-22(20)25-21(27)16-9-11-26(12-10-16)34(29,30)19-4-3-13-32-19/h3-8,13-14,16H,2,9-12H2,1H3,(H,25,27)
InChIKeyAVSJJMUKSYUFNT-UHFFFAOYSA-N
XLogP5.35
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.10
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]thiophene-3-carboxylate
CID 41100010
ethyl 2-chloro-4-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]benzoate
CID 28575511
N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 26291752
ethyl 4-(4-chlorophenyl)-2-(propanoylamino)thiophene-3-carboxylate
CID 725127
ethyl 4-(4-chlorophenyl)-2-[(2-methoxyacetyl)amino]thiophene-3-carboxylate
CID 1088948
ethyl 4-(4-chlorophenyl)-2-(ethoxycarbonylamino)thiophene-3-carboxylate
CID 1291533
ethyl 4-(4-chlorophenyl)-2-[[(2R)-oxolane-2-carbonyl]amino]thiophene-3-carboxylate
CID 1147024
methyl 2-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]-1-benzothiophene-3-carboxylate
CID 16831280
N-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 25187969
ethyl 4-(4-chlorophenyl)-2-[[4-[[4-(4-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]benzoyl]amino]thiophene-3-carboxylate
CID 3550805
N-[5-chloro-2-(dimethylamino)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 55336383
ethyl 4-(4-chlorophenyl)-2-[(4-morpholin-4-ylsulfonylbenzoyl)carbamothioylamino]thiophene-3-carboxylate
CID 3316379

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chlorophenyl)-2-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(4-chlorophenyl)-2-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]thiophene-3-carboxylate (CID 4089309) is ethyl 4-(4-chlorophenyl)-2-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-chlorophenyl)-2-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(4-chlorophenyl)-2-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1.
What is the InChIKey of ethyl 4-(4-chlorophenyl)-2-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]thiophene-3-carboxylate?
The InChIKey is AVSJJMUKSYUFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O5S3/c1-2-31-23(28)20-18(15-5-7-17(24)8-6-15)14-33-22(20)25-21(27)16-9-11-26(12-10-16)34(29,30)19-4-3-13-32-19/h3-8,13-14,16H,2,9-12H2,1H3,(H,25,27).
What are the key properties of ethyl 4-(4-chlorophenyl)-2-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]thiophene-3-carboxylate?
ethyl 4-(4-chlorophenyl)-2-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]thiophene-3-carboxylate has a molecular weight of 539.10 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chlorophenyl)-2-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 4089309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).