5-(cyclopropanecarbonylamino)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N,3-dimethylthiophene-2-carboxamide

C21H25N3O3S — CID 86915596

IUPAC5-(cyclopropanecarbonylamino)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N,3-dimethylthiophene-2-carboxamide
SMILESCc1cc(NC(=O)C2CC2)sc1C(=O)N(C)CC(=O)Nc1cccc(C)c1C
InChIInChI=1S/C21H25N3O3S/c1-12-6-5-7-16(14(12)3)22-17(25)11-24(4)21(27)19-13(2)10-18(28-19)23-20(26)15-8-9-15/h5-7,10,15H,8-9,11H2,1-4H3,(H,22,25)(H,23,26)
InChIKeyBATCMWAFOCDTLZ-UHFFFAOYSA-N
MW399.52 g/mol
LogP3.73
Rot. Bonds6

About 5-(cyclopropanecarbonylamino)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N,3-dimethylthiophene-2-carboxamide

5-(cyclopropanecarbonylamino)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N,3-dimethylthiophene-2-carboxamide (PubChem CID 86915596) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is 5-(cyclopropanecarbonylamino)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N,3-dimethylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-(cyclopropanecarbonylamino)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N,3-dimethylthiophene-2-carboxamide
PubChem CID86915596
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name5-(cyclopropanecarbonylamino)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N,3-dimethylthiophene-2-carboxamide
SMILESCc1cc(NC(=O)C2CC2)sc1C(=O)N(C)CC(=O)Nc1cccc(C)c1C
InChIInChI=1S/C21H25N3O3S/c1-12-6-5-7-16(14(12)3)22-17(25)11-24(4)21(27)19-13(2)10-18(28-19)23-20(26)15-8-9-15/h5-7,10,15H,8-9,11H2,1-4H3,(H,22,25)(H,23,26)
InChIKeyBATCMWAFOCDTLZ-UHFFFAOYSA-N
XLogP3.73
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N,3-dimethylbenzamide
CID 8503637
5-(cyclopropanecarbonylamino)-N-[2-(cyclopropylmethoxy)ethyl]-N,3-dimethylthiophene-2-carboxamide
CID 71921817
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-3-methoxy-N-methylbenzamide
CID 8503609
3-amino-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methylcyclohexane-1-carboxamide;hydrochloride
CID 119684097
(1S,6S)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 98205725
4-chloro-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methylbenzamide
CID 8503588
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methylthieno[3,2-b][1]benzothiole-2-carboxamide
CID 9091901
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-5-(2,2-dimethylpropanoylamino)-N,3-dimethylthiophene-2-carboxamide
CID 33225086
2-[cyclopentyl(2-hydroxyethyl)amino]-N-(2,3-dimethylphenyl)acetamide
CID 60911691
4-bromo-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methyl-1H-pyrrole-2-carboxamide
CID 51217574
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methylbutanamide
CID 27807926
N-[2-(benzylcarbamoyl)phenyl]-5-(cyclopropanecarbonylamino)-3-methylthiophene-2-carboxamide
CID 24676616

Frequently Asked Questions

What is the IUPAC name of 5-(cyclopropanecarbonylamino)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N,3-dimethylthiophene-2-carboxamide?
The IUPAC name of 5-(cyclopropanecarbonylamino)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N,3-dimethylthiophene-2-carboxamide (CID 86915596) is 5-(cyclopropanecarbonylamino)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N,3-dimethylthiophene-2-carboxamide.
What is the SMILES notation for 5-(cyclopropanecarbonylamino)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N,3-dimethylthiophene-2-carboxamide?
The canonical SMILES for 5-(cyclopropanecarbonylamino)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N,3-dimethylthiophene-2-carboxamide is Cc1cc(NC(=O)C2CC2)sc1C(=O)N(C)CC(=O)Nc1cccc(C)c1C.
What is the InChIKey of 5-(cyclopropanecarbonylamino)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N,3-dimethylthiophene-2-carboxamide?
The InChIKey is BATCMWAFOCDTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-12-6-5-7-16(14(12)3)22-17(25)11-24(4)21(27)19-13(2)10-18(28-19)23-20(26)15-8-9-15/h5-7,10,15H,8-9,11H2,1-4H3,(H,22,25)(H,23,26).
What are the key properties of 5-(cyclopropanecarbonylamino)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N,3-dimethylthiophene-2-carboxamide?
5-(cyclopropanecarbonylamino)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N,3-dimethylthiophene-2-carboxamide has a molecular weight of 399.52 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopropanecarbonylamino)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N,3-dimethylthiophene-2-carboxamide is sourced from PubChem (CID 86915596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).