ethyl 2-[[1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carbonyl]amino]-5-nitrothiophene-3-carboxylate

C20H23N3O7S3 — CID 16934398

IUPACethyl 2-[[1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carbonyl]amino]-5-nitrothiophene-3-carboxylate
SMILESCCOC(=O)c1cc([N+](=O)[O-])sc1NC(=O)C1CCN(S(=O)(=O)c2ccc(SC)cc2)CC1
InChIInChI=1S/C20H23N3O7S3/c1-3-30-20(25)16-12-17(23(26)27)32-19(16)21-18(24)13-8-10-22(11-9-13)33(28,29)15-6-4-14(31-2)5-7-15/h4-7,12-13H,3,8-11H2,1-2H3,(H,21,24)
InChIKeyPHRVGRAMJVTRTP-UHFFFAOYSA-N
MW513.62 g/mol
LogP3.59
Rot. Bonds8

About ethyl 2-[[1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carbonyl]amino]-5-nitrothiophene-3-carboxylate

ethyl 2-[[1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carbonyl]amino]-5-nitrothiophene-3-carboxylate (PubChem CID 16934398) has the molecular formula C20H23N3O7S3 and a molecular weight of 513.62 g/mol. Its IUPAC name is ethyl 2-[[1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carbonyl]amino]-5-nitrothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carbonyl]amino]-5-nitrothiophene-3-carboxylate
PubChem CID16934398
Molecular FormulaC20H23N3O7S3
Molecular Weight513.62 g/mol
Exact Mass513.07
IUPAC Nameethyl 2-[[1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carbonyl]amino]-5-nitrothiophene-3-carboxylate
SMILESCCOC(=O)c1cc([N+](=O)[O-])sc1NC(=O)C1CCN(S(=O)(=O)c2ccc(SC)cc2)CC1
InChIInChI=1S/C20H23N3O7S3/c1-3-30-20(25)16-12-17(23(26)27)32-19(16)21-18(24)13-8-10-22(11-9-13)33(28,29)15-6-4-14(31-2)5-7-15/h4-7,12-13H,3,8-11H2,1-2H3,(H,21,24)
InChIKeyPHRVGRAMJVTRTP-UHFFFAOYSA-N
XLogP3.59
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.62
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5-nitrothiophene-3-carboxylate
CID 3679747
1-(4-methylsulfanylphenyl)sulfonyl-N-(4-nitrophenyl)piperidine-4-carboxamide
CID 16935132
N-(4-methylsulfanylphenyl)-1-(4-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
CID 16935217
N-methyl-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 53285254
ethyl 5-nitro-2-(propanoylamino)thiophene-3-carboxylate
CID 7121685
1-(4-methylsulfanylphenyl)sulfonyl-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)piperidine-4-carboxamide
CID 16828394
1-(4-methylsulfanylphenyl)sulfonyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 16934370
ethyl 5-[[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]amino]thiadiazole-4-carboxylate
CID 55671079
ethyl 5-[[1-(benzenesulfonyl)piperidine-4-carbonyl]amino]-3-methylthiophene-2-carboxylate
CID 26901059
ethyl 2-[[1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]thiophene-3-carboxylate
CID 16934568
N-(2-methoxyethyl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 6499036
1-(4-methylsulfanylphenyl)sulfonyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 100710873

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carbonyl]amino]-5-nitrothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carbonyl]amino]-5-nitrothiophene-3-carboxylate (CID 16934398) is ethyl 2-[[1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carbonyl]amino]-5-nitrothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carbonyl]amino]-5-nitrothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carbonyl]amino]-5-nitrothiophene-3-carboxylate is CCOC(=O)c1cc([N+](=O)[O-])sc1NC(=O)C1CCN(S(=O)(=O)c2ccc(SC)cc2)CC1.
What is the InChIKey of ethyl 2-[[1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carbonyl]amino]-5-nitrothiophene-3-carboxylate?
The InChIKey is PHRVGRAMJVTRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O7S3/c1-3-30-20(25)16-12-17(23(26)27)32-19(16)21-18(24)13-8-10-22(11-9-13)33(28,29)15-6-4-14(31-2)5-7-15/h4-7,12-13H,3,8-11H2,1-2H3,(H,21,24).
What are the key properties of ethyl 2-[[1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carbonyl]amino]-5-nitrothiophene-3-carboxylate?
ethyl 2-[[1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carbonyl]amino]-5-nitrothiophene-3-carboxylate has a molecular weight of 513.62 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carbonyl]amino]-5-nitrothiophene-3-carboxylate is sourced from PubChem (CID 16934398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).