N-[(2S)-1-(4-methylsulfanylanilino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide

C21H20N2O3S — CID 9153890

IUPACN-[(2S)-1-(4-methylsulfanylanilino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
SMILESCSc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccco2)cc1
InChIInChI=1S/C21H20N2O3S/c1-27-17-11-9-16(10-12-17)22-20(24)18(14-15-6-3-2-4-7-15)23-21(25)19-8-5-13-26-19/h2-13,18H,14H2,1H3,(H,22,24)(H,23,25)/t18-/m0/s1
InChIKeyDUYYAWQVTNHWKN-SFHVURJKSA-N
MW380.47 g/mol
LogP3.98
Rot. Bonds7

About N-[(2S)-1-(4-methylsulfanylanilino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide

N-[(2S)-1-(4-methylsulfanylanilino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide (PubChem CID 9153890) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is N-[(2S)-1-(4-methylsulfanylanilino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(4-methylsulfanylanilino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
PubChem CID9153890
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC NameN-[(2S)-1-(4-methylsulfanylanilino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
SMILESCSc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccco2)cc1
InChIInChI=1S/C21H20N2O3S/c1-27-17-11-9-16(10-12-17)22-20(24)18(14-15-6-3-2-4-7-15)23-21(25)19-8-5-13-26-19/h2-13,18H,14H2,1H3,(H,22,24)(H,23,25)/t18-/m0/s1
InChIKeyDUYYAWQVTNHWKN-SFHVURJKSA-N
XLogP3.98
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

S-[4-[[2-(furan-2-carbonylamino)-3-phenylpropanoyl]amino]phenyl] N,N-dimethylcarbamothioate
CID 56579841
N-[(2S)-1-(4-methylanilino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 2207439
N-[1-(3-chloro-4-fluoroanilino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 46508069
2-[[2-(furan-2-carbonylamino)-3-phenylpropanoyl]amino]butanoic acid
CID 119223465
N-[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 40939082
N-[(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 41037360
N-[1-[4-fluoro-3-[(2-phenylacetyl)amino]anilino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 112837580
N-[(2S)-1-oxo-3-phenyl-1-(prop-2-ynylamino)propan-2-yl]furan-2-carboxamide
CID 30600892
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 8578883
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 8578880
N-[1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 71934697
N-[(2R)-1-[2-(2-methylpropanoylamino)ethylamino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 31011970

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(4-methylsulfanylanilino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide?
The IUPAC name of N-[(2S)-1-(4-methylsulfanylanilino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide (CID 9153890) is N-[(2S)-1-(4-methylsulfanylanilino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-(4-methylsulfanylanilino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[(2S)-1-(4-methylsulfanylanilino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide is CSc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccco2)cc1.
What is the InChIKey of N-[(2S)-1-(4-methylsulfanylanilino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide?
The InChIKey is DUYYAWQVTNHWKN-SFHVURJKSA-N. The full InChI is InChI=1S/C21H20N2O3S/c1-27-17-11-9-16(10-12-17)22-20(24)18(14-15-6-3-2-4-7-15)23-21(25)19-8-5-13-26-19/h2-13,18H,14H2,1H3,(H,22,24)(H,23,25)/t18-/m0/s1.
What are the key properties of N-[(2S)-1-(4-methylsulfanylanilino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide?
N-[(2S)-1-(4-methylsulfanylanilino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide has a molecular weight of 380.47 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(4-methylsulfanylanilino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide is sourced from PubChem (CID 9153890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).