ethyl 4,5-dimethyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]thiophene-3-carboxylate

C20H24N2O6S2 — CID 1217126

IUPACethyl 4,5-dimethyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)sc(C)c1C
InChIInChI=1S/C20H24N2O6S2/c1-4-28-20(24)17-13(2)14(3)29-19(17)21-18(23)15-6-5-7-16(12-15)30(25,26)22-8-10-27-11-9-22/h5-7,12H,4,8-11H2,1-3H3,(H,21,23)
InChIKeyRYIVPTYAWOBMLT-UHFFFAOYSA-N
MW452.55 g/mol
LogP2.81
Rot. Bonds6

About ethyl 4,5-dimethyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]thiophene-3-carboxylate

ethyl 4,5-dimethyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]thiophene-3-carboxylate (PubChem CID 1217126) has the molecular formula C20H24N2O6S2 and a molecular weight of 452.55 g/mol. Its IUPAC name is ethyl 4,5-dimethyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dimethyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]thiophene-3-carboxylate
PubChem CID1217126
Molecular FormulaC20H24N2O6S2
Molecular Weight452.55 g/mol
Exact Mass452.11
IUPAC Nameethyl 4,5-dimethyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)sc(C)c1C
InChIInChI=1S/C20H24N2O6S2/c1-4-28-20(24)17-13(2)14(3)29-19(17)21-18(23)15-6-5-7-16(12-15)30(25,26)22-8-10-27-11-9-22/h5-7,12H,4,8-11H2,1-3H3,(H,21,23)
InChIKeyRYIVPTYAWOBMLT-UHFFFAOYSA-N
XLogP2.81
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dimethyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4,5-dimethyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]thiophene-3-carboxylate (CID 1217126) is ethyl 4,5-dimethyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4,5-dimethyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4,5-dimethyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)sc(C)c1C.
What is the InChIKey of ethyl 4,5-dimethyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]thiophene-3-carboxylate?
The InChIKey is RYIVPTYAWOBMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O6S2/c1-4-28-20(24)17-13(2)14(3)29-19(17)21-18(23)15-6-5-7-16(12-15)30(25,26)22-8-10-27-11-9-22/h5-7,12H,4,8-11H2,1-3H3,(H,21,23).
What are the key properties of ethyl 4,5-dimethyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]thiophene-3-carboxylate?
ethyl 4,5-dimethyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]thiophene-3-carboxylate has a molecular weight of 452.55 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dimethyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 1217126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).