ethyl 2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5-nitrothiophene-3-carboxylate

C18H19N3O8S2 — CID 3679747

IUPACethyl 2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5-nitrothiophene-3-carboxylate
SMILESCCOC(=O)c1cc([N+](=O)[O-])sc1NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C18H19N3O8S2/c1-2-29-18(23)14-11-15(21(24)25)30-17(14)19-16(22)12-3-5-13(6-4-12)31(26,27)20-7-9-28-10-8-20/h3-6,11H,2,7-10H2,1H3,(H,19,22)
InChIKeyAUZQCCKGBSRPCD-UHFFFAOYSA-N
MW469.50 g/mol
LogP2.11
Rot. Bonds7

About ethyl 2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5-nitrothiophene-3-carboxylate

ethyl 2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5-nitrothiophene-3-carboxylate (PubChem CID 3679747) has the molecular formula C18H19N3O8S2 and a molecular weight of 469.50 g/mol. Its IUPAC name is ethyl 2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5-nitrothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5-nitrothiophene-3-carboxylate
PubChem CID3679747
Molecular FormulaC18H19N3O8S2
Molecular Weight469.50 g/mol
Exact Mass469.06
IUPAC Nameethyl 2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5-nitrothiophene-3-carboxylate
SMILESCCOC(=O)c1cc([N+](=O)[O-])sc1NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C18H19N3O8S2/c1-2-29-18(23)14-11-15(21(24)25)30-17(14)19-16(22)12-3-5-13(6-4-12)31(26,27)20-7-9-28-10-8-20/h3-6,11H,2,7-10H2,1H3,(H,19,22)
InChIKeyAUZQCCKGBSRPCD-UHFFFAOYSA-N
XLogP2.11
TPSA145.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 52.11
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-fluorobenzoyl)amino]-5-nitrothiophene-3-carboxylate
CID 23739565
ethyl 2-[[1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carbonyl]amino]-5-nitrothiophene-3-carboxylate
CID 16934398
ethyl 2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-5-nitrothiophene-3-carboxylate
CID 23936751
ethyl 4-cyano-3-methyl-5-[(4-morpholin-4-ylsulfonylbenzoyl)amino]thiophene-2-carboxylate
CID 41006259
ethyl 2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 4126623
ethyl 6-acetyl-2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 4110744
ethyl 2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-1,3-thiazole-4-carboxylate
CID 55333508
ethyl 2-[(3-fluorobenzoyl)amino]-5-nitrothiophene-3-carboxylate
CID 23768331
ethyl 2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiophene-3-carboxylate
CID 7166930
ethyl 2-[(2-methylbenzoyl)amino]-5-nitrothiophene-3-carboxylate
CID 23940835
ethyl 5-nitro-2-(propanoylamino)thiophene-3-carboxylate
CID 7121685
4-morpholin-4-ylsulfonyl-N-(4-nitrophenyl)benzamide
CID 4282639

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5-nitrothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5-nitrothiophene-3-carboxylate (CID 3679747) is ethyl 2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5-nitrothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5-nitrothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5-nitrothiophene-3-carboxylate is CCOC(=O)c1cc([N+](=O)[O-])sc1NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of ethyl 2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5-nitrothiophene-3-carboxylate?
The InChIKey is AUZQCCKGBSRPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O8S2/c1-2-29-18(23)14-11-15(21(24)25)30-17(14)19-16(22)12-3-5-13(6-4-12)31(26,27)20-7-9-28-10-8-20/h3-6,11H,2,7-10H2,1H3,(H,19,22).
What are the key properties of ethyl 2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5-nitrothiophene-3-carboxylate?
ethyl 2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5-nitrothiophene-3-carboxylate has a molecular weight of 469.50 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5-nitrothiophene-3-carboxylate is sourced from PubChem (CID 3679747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).