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

C25H26N2O6S2 — CID 4231566

IUPACethyl 2-[(2-methyl-5-morpholin-4-ylsulfonylbenzoyl)amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C
InChIInChI=1S/C25H26N2O6S2/c1-3-33-25(29)22-21(18-7-5-4-6-8-18)16-34-24(22)26-23(28)20-15-19(10-9-17(20)2)35(30,31)27-11-13-32-14-12-27/h4-10,15-16H,3,11-14H2,1-2H3,(H,26,28)
InChIKeyNAKJRDICKWRZKY-UHFFFAOYSA-N
MW514.63 g/mol
LogP4.17
Rot. Bonds7

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

ethyl 2-[(2-methyl-5-morpholin-4-ylsulfonylbenzoyl)amino]-4-phenylthiophene-3-carboxylate (PubChem CID 4231566) has the molecular formula C25H26N2O6S2 and a molecular weight of 514.63 g/mol. Its IUPAC name is ethyl 2-[(2-methyl-5-morpholin-4-ylsulfonylbenzoyl)amino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-methyl-5-morpholin-4-ylsulfonylbenzoyl)amino]-4-phenylthiophene-3-carboxylate
PubChem CID4231566
Molecular FormulaC25H26N2O6S2
Molecular Weight514.63 g/mol
Exact Mass514.12
IUPAC Nameethyl 2-[(2-methyl-5-morpholin-4-ylsulfonylbenzoyl)amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C
InChIInChI=1S/C25H26N2O6S2/c1-3-33-25(29)22-21(18-7-5-4-6-8-18)16-34-24(22)26-23(28)20-15-19(10-9-17(20)2)35(30,31)27-11-13-32-14-12-27/h4-10,15-16H,3,11-14H2,1-2H3,(H,26,28)
InChIKeyNAKJRDICKWRZKY-UHFFFAOYSA-N
XLogP4.17
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.63
LogP ≤ 54.17
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-methyl-5-morpholin-4-ylsulfonylbenzoyl)amino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(2-methyl-5-morpholin-4-ylsulfonylbenzoyl)amino]-4-phenylthiophene-3-carboxylate (CID 4231566) is ethyl 2-[(2-methyl-5-morpholin-4-ylsulfonylbenzoyl)amino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(2-methyl-5-morpholin-4-ylsulfonylbenzoyl)amino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(2-methyl-5-morpholin-4-ylsulfonylbenzoyl)amino]-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C.
What is the InChIKey of ethyl 2-[(2-methyl-5-morpholin-4-ylsulfonylbenzoyl)amino]-4-phenylthiophene-3-carboxylate?
The InChIKey is NAKJRDICKWRZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O6S2/c1-3-33-25(29)22-21(18-7-5-4-6-8-18)16-34-24(22)26-23(28)20-15-19(10-9-17(20)2)35(30,31)27-11-13-32-14-12-27/h4-10,15-16H,3,11-14H2,1-2H3,(H,26,28).
What are the key properties of ethyl 2-[(2-methyl-5-morpholin-4-ylsulfonylbenzoyl)amino]-4-phenylthiophene-3-carboxylate?
ethyl 2-[(2-methyl-5-morpholin-4-ylsulfonylbenzoyl)amino]-4-phenylthiophene-3-carboxylate has a molecular weight of 514.63 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-methyl-5-morpholin-4-ylsulfonylbenzoyl)amino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 4231566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).