4-cyano-N,N-diethyl-3-methyl-5-[(3,4,5-triethoxybenzoyl)amino]thiophene-2-carboxamide

C24H31N3O5S — CID 3766067

IUPAC4-cyano-N,N-diethyl-3-methyl-5-[(3,4,5-triethoxybenzoyl)amino]thiophene-2-carboxamide
SMILESCCOc1cc(C(=O)Nc2sc(C(=O)N(CC)CC)c(C)c2C#N)cc(OCC)c1OCC
InChIInChI=1S/C24H31N3O5S/c1-7-27(8-2)24(29)21-15(6)17(14-25)23(33-21)26-22(28)16-12-18(30-9-3)20(32-11-5)19(13-16)31-10-4/h12-13H,7-11H2,1-6H3,(H,26,28)
InChIKeyXOZKBEJQYFPECT-UHFFFAOYSA-N
MW473.60 g/mol
LogP4.86
Rot. Bonds11

About 4-cyano-N,N-diethyl-3-methyl-5-[(3,4,5-triethoxybenzoyl)amino]thiophene-2-carboxamide

4-cyano-N,N-diethyl-3-methyl-5-[(3,4,5-triethoxybenzoyl)amino]thiophene-2-carboxamide (PubChem CID 3766067) has the molecular formula C24H31N3O5S and a molecular weight of 473.60 g/mol. Its IUPAC name is 4-cyano-N,N-diethyl-3-methyl-5-[(3,4,5-triethoxybenzoyl)amino]thiophene-2-carboxamide.

Molecular Properties

Compound Name4-cyano-N,N-diethyl-3-methyl-5-[(3,4,5-triethoxybenzoyl)amino]thiophene-2-carboxamide
PubChem CID3766067
Molecular FormulaC24H31N3O5S
Molecular Weight473.60 g/mol
Exact Mass473.20
IUPAC Name4-cyano-N,N-diethyl-3-methyl-5-[(3,4,5-triethoxybenzoyl)amino]thiophene-2-carboxamide
SMILESCCOc1cc(C(=O)Nc2sc(C(=O)N(CC)CC)c(C)c2C#N)cc(OCC)c1OCC
InChIInChI=1S/C24H31N3O5S/c1-7-27(8-2)24(29)21-15(6)17(14-25)23(33-21)26-22(28)16-12-18(30-9-3)20(32-11-5)19(13-16)31-10-4/h12-13H,7-11H2,1-6H3,(H,26,28)
InChIKeyXOZKBEJQYFPECT-UHFFFAOYSA-N
XLogP4.86
TPSA100.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N,N-diethyl-3-methyl-5-[(3,4,5-triethoxybenzoyl)amino]thiophene-2-carboxamide?
The IUPAC name of 4-cyano-N,N-diethyl-3-methyl-5-[(3,4,5-triethoxybenzoyl)amino]thiophene-2-carboxamide (CID 3766067) is 4-cyano-N,N-diethyl-3-methyl-5-[(3,4,5-triethoxybenzoyl)amino]thiophene-2-carboxamide.
What is the SMILES notation for 4-cyano-N,N-diethyl-3-methyl-5-[(3,4,5-triethoxybenzoyl)amino]thiophene-2-carboxamide?
The canonical SMILES for 4-cyano-N,N-diethyl-3-methyl-5-[(3,4,5-triethoxybenzoyl)amino]thiophene-2-carboxamide is CCOc1cc(C(=O)Nc2sc(C(=O)N(CC)CC)c(C)c2C#N)cc(OCC)c1OCC.
What is the InChIKey of 4-cyano-N,N-diethyl-3-methyl-5-[(3,4,5-triethoxybenzoyl)amino]thiophene-2-carboxamide?
The InChIKey is XOZKBEJQYFPECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5S/c1-7-27(8-2)24(29)21-15(6)17(14-25)23(33-21)26-22(28)16-12-18(30-9-3)20(32-11-5)19(13-16)31-10-4/h12-13H,7-11H2,1-6H3,(H,26,28).
What are the key properties of 4-cyano-N,N-diethyl-3-methyl-5-[(3,4,5-triethoxybenzoyl)amino]thiophene-2-carboxamide?
4-cyano-N,N-diethyl-3-methyl-5-[(3,4,5-triethoxybenzoyl)amino]thiophene-2-carboxamide has a molecular weight of 473.60 g/mol, XLogP of 4.86, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N,N-diethyl-3-methyl-5-[(3,4,5-triethoxybenzoyl)amino]thiophene-2-carboxamide is sourced from PubChem (CID 3766067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).