N'-[2,5-dimethoxy-4-(thiophene-2-carbonylamino)phenyl]-N-(4-ethoxyphenyl)butanediamide

C25H27N3O6S — CID 3173110

IUPACN'-[2,5-dimethoxy-4-(thiophene-2-carbonylamino)phenyl]-N-(4-ethoxyphenyl)butanediamide
SMILESCCOc1ccc(NC(=O)CCC(=O)Nc2cc(OC)c(NC(=O)c3cccs3)cc2OC)cc1
InChIInChI=1S/C25H27N3O6S/c1-4-34-17-9-7-16(8-10-17)26-23(29)11-12-24(30)27-18-14-21(33-3)19(15-20(18)32-2)28-25(31)22-6-5-13-35-22/h5-10,13-15H,4,11-12H2,1-3H3,(H,26,29)(H,27,30)(H,28,31)
InChIKeyOVJTUQIYHFJIKJ-UHFFFAOYSA-N
MW497.57 g/mol
LogP4.77
Rot. Bonds11

About N'-[2,5-dimethoxy-4-(thiophene-2-carbonylamino)phenyl]-N-(4-ethoxyphenyl)butanediamide

N'-[2,5-dimethoxy-4-(thiophene-2-carbonylamino)phenyl]-N-(4-ethoxyphenyl)butanediamide (PubChem CID 3173110) has the molecular formula C25H27N3O6S and a molecular weight of 497.57 g/mol. Its IUPAC name is N'-[2,5-dimethoxy-4-(thiophene-2-carbonylamino)phenyl]-N-(4-ethoxyphenyl)butanediamide.

Molecular Properties

Compound NameN'-[2,5-dimethoxy-4-(thiophene-2-carbonylamino)phenyl]-N-(4-ethoxyphenyl)butanediamide
PubChem CID3173110
Molecular FormulaC25H27N3O6S
Molecular Weight497.57 g/mol
Exact Mass497.16
IUPAC NameN'-[2,5-dimethoxy-4-(thiophene-2-carbonylamino)phenyl]-N-(4-ethoxyphenyl)butanediamide
SMILESCCOc1ccc(NC(=O)CCC(=O)Nc2cc(OC)c(NC(=O)c3cccs3)cc2OC)cc1
InChIInChI=1S/C25H27N3O6S/c1-4-34-17-9-7-16(8-10-17)26-23(29)11-12-24(30)27-18-14-21(33-3)19(15-20(18)32-2)28-25(31)22-6-5-13-35-22/h5-10,13-15H,4,11-12H2,1-3H3,(H,26,29)(H,27,30)(H,28,31)
InChIKeyOVJTUQIYHFJIKJ-UHFFFAOYSA-N
XLogP4.77
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N'-[2,5-dimethoxy-4-(thiophene-2-carbonylamino)phenyl]-N-(4-ethoxyphenyl)butanediamide?
The IUPAC name of N'-[2,5-dimethoxy-4-(thiophene-2-carbonylamino)phenyl]-N-(4-ethoxyphenyl)butanediamide (CID 3173110) is N'-[2,5-dimethoxy-4-(thiophene-2-carbonylamino)phenyl]-N-(4-ethoxyphenyl)butanediamide.
What is the SMILES notation for N'-[2,5-dimethoxy-4-(thiophene-2-carbonylamino)phenyl]-N-(4-ethoxyphenyl)butanediamide?
The canonical SMILES for N'-[2,5-dimethoxy-4-(thiophene-2-carbonylamino)phenyl]-N-(4-ethoxyphenyl)butanediamide is CCOc1ccc(NC(=O)CCC(=O)Nc2cc(OC)c(NC(=O)c3cccs3)cc2OC)cc1.
What is the InChIKey of N'-[2,5-dimethoxy-4-(thiophene-2-carbonylamino)phenyl]-N-(4-ethoxyphenyl)butanediamide?
The InChIKey is OVJTUQIYHFJIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O6S/c1-4-34-17-9-7-16(8-10-17)26-23(29)11-12-24(30)27-18-14-21(33-3)19(15-20(18)32-2)28-25(31)22-6-5-13-35-22/h5-10,13-15H,4,11-12H2,1-3H3,(H,26,29)(H,27,30)(H,28,31).
What are the key properties of N'-[2,5-dimethoxy-4-(thiophene-2-carbonylamino)phenyl]-N-(4-ethoxyphenyl)butanediamide?
N'-[2,5-dimethoxy-4-(thiophene-2-carbonylamino)phenyl]-N-(4-ethoxyphenyl)butanediamide has a molecular weight of 497.57 g/mol, XLogP of 4.77, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2,5-dimethoxy-4-(thiophene-2-carbonylamino)phenyl]-N-(4-ethoxyphenyl)butanediamide is sourced from PubChem (CID 3173110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).