N-[(Z)-1-(furan-2-yl)-3-[2-(4-methylphenyl)sulfanylethylamino]-3-oxoprop-1-en-2-yl]-3-methylbenzamide

C24H24N2O3S — CID 100642988

IUPACN-[(Z)-1-(furan-2-yl)-3-[2-(4-methylphenyl)sulfanylethylamino]-3-oxoprop-1-en-2-yl]-3-methylbenzamide
SMILESCc1ccc(SCCNC(=O)/C(=C/c2ccco2)NC(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C24H24N2O3S/c1-17-8-10-21(11-9-17)30-14-12-25-24(28)22(16-20-7-4-13-29-20)26-23(27)19-6-3-5-18(2)15-19/h3-11,13,15-16H,12,14H2,1-2H3,(H,25,28)(H,26,27)/b22-16-
InChIKeyVRIJIPQLVXRQEY-JWGURIENSA-N
MW420.53 g/mol
LogP4.58
Rot. Bonds8

About N-[(Z)-1-(furan-2-yl)-3-[2-(4-methylphenyl)sulfanylethylamino]-3-oxoprop-1-en-2-yl]-3-methylbenzamide

N-[(Z)-1-(furan-2-yl)-3-[2-(4-methylphenyl)sulfanylethylamino]-3-oxoprop-1-en-2-yl]-3-methylbenzamide (PubChem CID 100642988) has the molecular formula C24H24N2O3S and a molecular weight of 420.53 g/mol. Its IUPAC name is N-[(Z)-1-(furan-2-yl)-3-[2-(4-methylphenyl)sulfanylethylamino]-3-oxoprop-1-en-2-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(Z)-1-(furan-2-yl)-3-[2-(4-methylphenyl)sulfanylethylamino]-3-oxoprop-1-en-2-yl]-3-methylbenzamide
PubChem CID100642988
Molecular FormulaC24H24N2O3S
Molecular Weight420.53 g/mol
Exact Mass420.15
IUPAC NameN-[(Z)-1-(furan-2-yl)-3-[2-(4-methylphenyl)sulfanylethylamino]-3-oxoprop-1-en-2-yl]-3-methylbenzamide
SMILESCc1ccc(SCCNC(=O)/C(=C/c2ccco2)NC(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C24H24N2O3S/c1-17-8-10-21(11-9-17)30-14-12-25-24(28)22(16-20-7-4-13-29-20)26-23(27)19-6-3-5-18(2)15-19/h3-11,13,15-16H,12,14H2,1-2H3,(H,25,28)(H,26,27)/b22-16-
InChIKeyVRIJIPQLVXRQEY-JWGURIENSA-N
XLogP4.58
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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N-[(Z)-3-[2-(4-fluorophenoxy)ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide
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N-[(Z)-1-(furan-2-yl)-3-[(4-methylphenyl)methylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
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N-[(Z)-3-[[(S)-(2,4-dimethylphenyl)-phenylmethyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide
CID 100637511
N-[1-(furan-2-yl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 3092968
N-[1-(furan-2-yl)-3-(3-methoxypropylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 2873413
N-[(Z)-1-(furan-2-yl)-3-oxo-3-(2-phenylpropylamino)prop-1-en-2-yl]-4-methylbenzamide
CID 133218765
N-[(Z)-1-(furan-2-yl)-3-(4-methylanilino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 40520569

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(furan-2-yl)-3-[2-(4-methylphenyl)sulfanylethylamino]-3-oxoprop-1-en-2-yl]-3-methylbenzamide?
The IUPAC name of N-[(Z)-1-(furan-2-yl)-3-[2-(4-methylphenyl)sulfanylethylamino]-3-oxoprop-1-en-2-yl]-3-methylbenzamide (CID 100642988) is N-[(Z)-1-(furan-2-yl)-3-[2-(4-methylphenyl)sulfanylethylamino]-3-oxoprop-1-en-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[(Z)-1-(furan-2-yl)-3-[2-(4-methylphenyl)sulfanylethylamino]-3-oxoprop-1-en-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[(Z)-1-(furan-2-yl)-3-[2-(4-methylphenyl)sulfanylethylamino]-3-oxoprop-1-en-2-yl]-3-methylbenzamide is Cc1ccc(SCCNC(=O)/C(=C/c2ccco2)NC(=O)c2cccc(C)c2)cc1.
What is the InChIKey of N-[(Z)-1-(furan-2-yl)-3-[2-(4-methylphenyl)sulfanylethylamino]-3-oxoprop-1-en-2-yl]-3-methylbenzamide?
The InChIKey is VRIJIPQLVXRQEY-JWGURIENSA-N. The full InChI is InChI=1S/C24H24N2O3S/c1-17-8-10-21(11-9-17)30-14-12-25-24(28)22(16-20-7-4-13-29-20)26-23(27)19-6-3-5-18(2)15-19/h3-11,13,15-16H,12,14H2,1-2H3,(H,25,28)(H,26,27)/b22-16-.
What are the key properties of N-[(Z)-1-(furan-2-yl)-3-[2-(4-methylphenyl)sulfanylethylamino]-3-oxoprop-1-en-2-yl]-3-methylbenzamide?
N-[(Z)-1-(furan-2-yl)-3-[2-(4-methylphenyl)sulfanylethylamino]-3-oxoprop-1-en-2-yl]-3-methylbenzamide has a molecular weight of 420.53 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(furan-2-yl)-3-[2-(4-methylphenyl)sulfanylethylamino]-3-oxoprop-1-en-2-yl]-3-methylbenzamide is sourced from PubChem (CID 100642988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).