N-[(3-fluorophenyl)methyl]-N-[4-[2-oxo-2-(prop-2-enylamino)ethyl]phenyl]thiophene-2-carboxamide

C23H21FN2O2S — CID 46046522

IUPACN-[(3-fluorophenyl)methyl]-N-[4-[2-oxo-2-(prop-2-enylamino)ethyl]phenyl]thiophene-2-carboxamide
SMILESC=CCNC(=O)Cc1ccc(N(Cc2cccc(F)c2)C(=O)c2cccs2)cc1
InChIInChI=1S/C23H21FN2O2S/c1-2-12-25-22(27)15-17-8-10-20(11-9-17)26(23(28)21-7-4-13-29-21)16-18-5-3-6-19(24)14-18/h2-11,13-14H,1,12,15-16H2,(H,25,27)
InChIKeyHOBWCSJUONZDAX-UHFFFAOYSA-N
MW408.50 g/mol
LogP4.58
Rot. Bonds8

About N-[(3-fluorophenyl)methyl]-N-[4-[2-oxo-2-(prop-2-enylamino)ethyl]phenyl]thiophene-2-carboxamide

N-[(3-fluorophenyl)methyl]-N-[4-[2-oxo-2-(prop-2-enylamino)ethyl]phenyl]thiophene-2-carboxamide (PubChem CID 46046522) has the molecular formula C23H21FN2O2S and a molecular weight of 408.50 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-N-[4-[2-oxo-2-(prop-2-enylamino)ethyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-N-[4-[2-oxo-2-(prop-2-enylamino)ethyl]phenyl]thiophene-2-carboxamide
PubChem CID46046522
Molecular FormulaC23H21FN2O2S
Molecular Weight408.50 g/mol
Exact Mass408.13
IUPAC NameN-[(3-fluorophenyl)methyl]-N-[4-[2-oxo-2-(prop-2-enylamino)ethyl]phenyl]thiophene-2-carboxamide
SMILESC=CCNC(=O)Cc1ccc(N(Cc2cccc(F)c2)C(=O)c2cccs2)cc1
InChIInChI=1S/C23H21FN2O2S/c1-2-12-25-22(27)15-17-8-10-20(11-9-17)26(23(28)21-7-4-13-29-21)16-18-5-3-6-19(24)14-18/h2-11,13-14H,1,12,15-16H2,(H,25,27)
InChIKeyHOBWCSJUONZDAX-UHFFFAOYSA-N
XLogP4.58
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-methylphenyl)methyl]-N-[4-[2-oxo-2-(prop-2-enylamino)ethyl]phenyl]thiophene-2-carboxamide
CID 46046591
N-[(2-methylphenyl)methyl]-N-[4-[2-oxo-2-(prop-2-enylamino)ethyl]phenyl]thiophene-2-carboxamide
CID 46046577
N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide
CID 46046328
N-[4-[2-(4-fluoroanilino)-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide
CID 46052687
N-[(4-fluorophenyl)methyl]-N-[4-[2-oxo-2-(prop-2-enylamino)ethyl]phenyl]benzamide
CID 46046401
N-[4-[2-(benzylamino)-2-oxoethyl]phenyl]-N-[(3-fluorophenyl)methyl]benzamide
CID 46045890
N-[(3-methylphenyl)methyl]-N-[4-[2-oxo-2-(prop-2-enylamino)ethyl]phenyl]propanamide
CID 46046597
N-[4-[2-(4-methoxyanilino)-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide
CID 42852784
N-[(3-methylphenyl)methyl]-N-[4-[2-oxo-2-(1-phenylethylamino)ethyl]phenyl]thiophene-2-carboxamide
CID 46052688
N-[4-[2-(ethylamino)-2-oxoethyl]phenyl]-N-[(2-methylphenyl)methyl]thiophene-2-carboxamide
CID 46045961
N-[4-[2-(cyclopropylamino)-2-oxoethyl]phenyl]-N-[(3-fluorophenyl)methyl]furan-2-carboxamide
CID 42852835
N-[(3-fluorophenyl)methyl]-N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-3-methylbutanamide
CID 46046236

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-N-[4-[2-oxo-2-(prop-2-enylamino)ethyl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[(3-fluorophenyl)methyl]-N-[4-[2-oxo-2-(prop-2-enylamino)ethyl]phenyl]thiophene-2-carboxamide (CID 46046522) is N-[(3-fluorophenyl)methyl]-N-[4-[2-oxo-2-(prop-2-enylamino)ethyl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-N-[4-[2-oxo-2-(prop-2-enylamino)ethyl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-N-[4-[2-oxo-2-(prop-2-enylamino)ethyl]phenyl]thiophene-2-carboxamide is C=CCNC(=O)Cc1ccc(N(Cc2cccc(F)c2)C(=O)c2cccs2)cc1.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-N-[4-[2-oxo-2-(prop-2-enylamino)ethyl]phenyl]thiophene-2-carboxamide?
The InChIKey is HOBWCSJUONZDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O2S/c1-2-12-25-22(27)15-17-8-10-20(11-9-17)26(23(28)21-7-4-13-29-21)16-18-5-3-6-19(24)14-18/h2-11,13-14H,1,12,15-16H2,(H,25,27).
What are the key properties of N-[(3-fluorophenyl)methyl]-N-[4-[2-oxo-2-(prop-2-enylamino)ethyl]phenyl]thiophene-2-carboxamide?
N-[(3-fluorophenyl)methyl]-N-[4-[2-oxo-2-(prop-2-enylamino)ethyl]phenyl]thiophene-2-carboxamide has a molecular weight of 408.50 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-N-[4-[2-oxo-2-(prop-2-enylamino)ethyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 46046522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).