N-[(2-methylphenyl)methyl]-N-[4-[2-oxo-2-(prop-2-enylamino)ethyl]phenyl]thiophene-2-carboxamide

C24H24N2O2S — CID 46046577

IUPACN-[(2-methylphenyl)methyl]-N-[4-[2-oxo-2-(prop-2-enylamino)ethyl]phenyl]thiophene-2-carboxamide
SMILESC=CCNC(=O)Cc1ccc(N(Cc2ccccc2C)C(=O)c2cccs2)cc1
InChIInChI=1S/C24H24N2O2S/c1-3-14-25-23(27)16-19-10-12-21(13-11-19)26(24(28)22-9-6-15-29-22)17-20-8-5-4-7-18(20)2/h3-13,15H,1,14,16-17H2,2H3,(H,25,27)
InChIKeyKVIBVXHEHZUNSL-UHFFFAOYSA-N
MW404.54 g/mol
LogP4.75
Rot. Bonds8

About N-[(2-methylphenyl)methyl]-N-[4-[2-oxo-2-(prop-2-enylamino)ethyl]phenyl]thiophene-2-carboxamide

N-[(2-methylphenyl)methyl]-N-[4-[2-oxo-2-(prop-2-enylamino)ethyl]phenyl]thiophene-2-carboxamide (PubChem CID 46046577) has the molecular formula C24H24N2O2S and a molecular weight of 404.54 g/mol. Its IUPAC name is N-[(2-methylphenyl)methyl]-N-[4-[2-oxo-2-(prop-2-enylamino)ethyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2-methylphenyl)methyl]-N-[4-[2-oxo-2-(prop-2-enylamino)ethyl]phenyl]thiophene-2-carboxamide
PubChem CID46046577
Molecular FormulaC24H24N2O2S
Molecular Weight404.54 g/mol
Exact Mass404.16
IUPAC NameN-[(2-methylphenyl)methyl]-N-[4-[2-oxo-2-(prop-2-enylamino)ethyl]phenyl]thiophene-2-carboxamide
SMILESC=CCNC(=O)Cc1ccc(N(Cc2ccccc2C)C(=O)c2cccs2)cc1
InChIInChI=1S/C24H24N2O2S/c1-3-14-25-23(27)16-19-10-12-21(13-11-19)26(24(28)22-9-6-15-29-22)17-20-8-5-4-7-18(20)2/h3-13,15H,1,14,16-17H2,2H3,(H,25,27)
InChIKeyKVIBVXHEHZUNSL-UHFFFAOYSA-N
XLogP4.75
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2-methylphenyl)methyl]-N-[4-[2-oxo-2-(prop-2-enylamino)ethyl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[(2-methylphenyl)methyl]-N-[4-[2-oxo-2-(prop-2-enylamino)ethyl]phenyl]thiophene-2-carboxamide (CID 46046577) is N-[(2-methylphenyl)methyl]-N-[4-[2-oxo-2-(prop-2-enylamino)ethyl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(2-methylphenyl)methyl]-N-[4-[2-oxo-2-(prop-2-enylamino)ethyl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[(2-methylphenyl)methyl]-N-[4-[2-oxo-2-(prop-2-enylamino)ethyl]phenyl]thiophene-2-carboxamide is C=CCNC(=O)Cc1ccc(N(Cc2ccccc2C)C(=O)c2cccs2)cc1.
What is the InChIKey of N-[(2-methylphenyl)methyl]-N-[4-[2-oxo-2-(prop-2-enylamino)ethyl]phenyl]thiophene-2-carboxamide?
The InChIKey is KVIBVXHEHZUNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O2S/c1-3-14-25-23(27)16-19-10-12-21(13-11-19)26(24(28)22-9-6-15-29-22)17-20-8-5-4-7-18(20)2/h3-13,15H,1,14,16-17H2,2H3,(H,25,27).
What are the key properties of N-[(2-methylphenyl)methyl]-N-[4-[2-oxo-2-(prop-2-enylamino)ethyl]phenyl]thiophene-2-carboxamide?
N-[(2-methylphenyl)methyl]-N-[4-[2-oxo-2-(prop-2-enylamino)ethyl]phenyl]thiophene-2-carboxamide has a molecular weight of 404.54 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylphenyl)methyl]-N-[4-[2-oxo-2-(prop-2-enylamino)ethyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 46046577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).