N'-[2,5-dimethoxy-4-(thiophene-2-carbonylamino)phenyl]-N-(2,3-dimethylphenyl)butanediamide

C25H27N3O5S — CID 1139091

IUPACN'-[2,5-dimethoxy-4-(thiophene-2-carbonylamino)phenyl]-N-(2,3-dimethylphenyl)butanediamide
SMILESCOc1cc(NC(=O)c2cccs2)c(OC)cc1NC(=O)CCC(=O)Nc1cccc(C)c1C
InChIInChI=1S/C25H27N3O5S/c1-15-7-5-8-17(16(15)2)26-23(29)10-11-24(30)27-18-13-21(33-4)19(14-20(18)32-3)28-25(31)22-9-6-12-34-22/h5-9,12-14H,10-11H2,1-4H3,(H,26,29)(H,27,30)(H,28,31)
InChIKeyKNWMPZVNUHNVHR-UHFFFAOYSA-N
MW481.57 g/mol
LogP4.99
Rot. Bonds9

About N'-[2,5-dimethoxy-4-(thiophene-2-carbonylamino)phenyl]-N-(2,3-dimethylphenyl)butanediamide

N'-[2,5-dimethoxy-4-(thiophene-2-carbonylamino)phenyl]-N-(2,3-dimethylphenyl)butanediamide (PubChem CID 1139091) has the molecular formula C25H27N3O5S and a molecular weight of 481.57 g/mol. Its IUPAC name is N'-[2,5-dimethoxy-4-(thiophene-2-carbonylamino)phenyl]-N-(2,3-dimethylphenyl)butanediamide.

Molecular Properties

Compound NameN'-[2,5-dimethoxy-4-(thiophene-2-carbonylamino)phenyl]-N-(2,3-dimethylphenyl)butanediamide
PubChem CID1139091
Molecular FormulaC25H27N3O5S
Molecular Weight481.57 g/mol
Exact Mass481.17
IUPAC NameN'-[2,5-dimethoxy-4-(thiophene-2-carbonylamino)phenyl]-N-(2,3-dimethylphenyl)butanediamide
SMILESCOc1cc(NC(=O)c2cccs2)c(OC)cc1NC(=O)CCC(=O)Nc1cccc(C)c1C
InChIInChI=1S/C25H27N3O5S/c1-15-7-5-8-17(16(15)2)26-23(29)10-11-24(30)27-18-13-21(33-4)19(14-20(18)32-3)28-25(31)22-9-6-12-34-22/h5-9,12-14H,10-11H2,1-4H3,(H,26,29)(H,27,30)(H,28,31)
InChIKeyKNWMPZVNUHNVHR-UHFFFAOYSA-N
XLogP4.99
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[(2-aminoacetyl)amino]-4,5-dimethoxyphenyl]thiophene-2-carboxamide
CID 39184898
N-(4-chloro-2-methoxy-5-methylphenyl)thiophene-2-carboxamide
CID 731690
N-(4-benzamido-2-methoxy-5-methylphenyl)thiophene-2-carboxamide
CID 4304532
N,N'-bis(2,3-dimethylphenyl)butanediamide
CID 4250073
N-[4-(3-aminopropanoylamino)-2-methoxyphenyl]thiophene-2-carboxamide
CID 92944479
[2-(2,3-dimethylanilino)-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
CID 7491917
N-[4-(4-chloro-2-methoxy-5-methylanilino)-4-oxobutyl]thiophene-2-carboxamide
CID 30951780
N-[4-(4-chloro-2,5-dimethoxyanilino)-4-oxobutyl]thiophene-2-carboxamide
CID 29168982
N-[4-(3-chloropropanoylamino)-2,5-diethoxyphenyl]thiophene-2-carboxamide
CID 3690006
N-[3-(5-chloro-2,4-dimethoxyanilino)-3-oxopropyl]thiophene-2-carboxamide
CID 17499997
N-[4-(hexanoylamino)-2-methoxyphenyl]thiophene-2-carboxamide
CID 17102328
N-(2,3-dimethylphenyl)-3-(2-methoxyanilino)propanamide
CID 8893151

Frequently Asked Questions

What is the IUPAC name of N'-[2,5-dimethoxy-4-(thiophene-2-carbonylamino)phenyl]-N-(2,3-dimethylphenyl)butanediamide?
The IUPAC name of N'-[2,5-dimethoxy-4-(thiophene-2-carbonylamino)phenyl]-N-(2,3-dimethylphenyl)butanediamide (CID 1139091) is N'-[2,5-dimethoxy-4-(thiophene-2-carbonylamino)phenyl]-N-(2,3-dimethylphenyl)butanediamide.
What is the SMILES notation for N'-[2,5-dimethoxy-4-(thiophene-2-carbonylamino)phenyl]-N-(2,3-dimethylphenyl)butanediamide?
The canonical SMILES for N'-[2,5-dimethoxy-4-(thiophene-2-carbonylamino)phenyl]-N-(2,3-dimethylphenyl)butanediamide is COc1cc(NC(=O)c2cccs2)c(OC)cc1NC(=O)CCC(=O)Nc1cccc(C)c1C.
What is the InChIKey of N'-[2,5-dimethoxy-4-(thiophene-2-carbonylamino)phenyl]-N-(2,3-dimethylphenyl)butanediamide?
The InChIKey is KNWMPZVNUHNVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5S/c1-15-7-5-8-17(16(15)2)26-23(29)10-11-24(30)27-18-13-21(33-4)19(14-20(18)32-3)28-25(31)22-9-6-12-34-22/h5-9,12-14H,10-11H2,1-4H3,(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-(2,3-dimethylphenyl)butanediamide?
N'-[2,5-dimethoxy-4-(thiophene-2-carbonylamino)phenyl]-N-(2,3-dimethylphenyl)butanediamide has a molecular weight of 481.57 g/mol, XLogP of 4.99, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2,5-dimethoxy-4-(thiophene-2-carbonylamino)phenyl]-N-(2,3-dimethylphenyl)butanediamide is sourced from PubChem (CID 1139091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).