N-[(Z)-1-[5-(4-methylphenyl)furan-2-yl]-3-oxo-3-[[3-(phenylcarbamothioylamino)phenyl]methylamino]prop-1-en-2-yl]benzamide

C35H30N4O3S — CID 87047463

IUPACN-[(Z)-1-[5-(4-methylphenyl)furan-2-yl]-3-oxo-3-[[3-(phenylcarbamothioylamino)phenyl]methylamino]prop-1-en-2-yl]benzamide
SMILESCc1ccc(-c2ccc(/C=C(\NC(=O)c3ccccc3)C(=O)NCc3cccc(NC(=S)Nc4ccccc4)c3)o2)cc1
InChIInChI=1S/C35H30N4O3S/c1-24-15-17-26(18-16-24)32-20-19-30(42-32)22-31(39-33(40)27-10-4-2-5-11-27)34(41)36-23-25-9-8-14-29(21-25)38-35(43)37-28-12-6-3-7-13-28/h2-22H,23H2,1H3,(H,36,41)(H,39,40)(H2,37,38,43)/b31-22-
InChIKeyBHHPPPSFPRDPMP-VAMRJTSQSA-N
MW586.72 g/mol
LogP7.15
Rot. Bonds9

About N-[(Z)-1-[5-(4-methylphenyl)furan-2-yl]-3-oxo-3-[[3-(phenylcarbamothioylamino)phenyl]methylamino]prop-1-en-2-yl]benzamide

N-[(Z)-1-[5-(4-methylphenyl)furan-2-yl]-3-oxo-3-[[3-(phenylcarbamothioylamino)phenyl]methylamino]prop-1-en-2-yl]benzamide (PubChem CID 87047463) has the molecular formula C35H30N4O3S and a molecular weight of 586.72 g/mol. Its IUPAC name is N-[(Z)-1-[5-(4-methylphenyl)furan-2-yl]-3-oxo-3-[[3-(phenylcarbamothioylamino)phenyl]methylamino]prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-[5-(4-methylphenyl)furan-2-yl]-3-oxo-3-[[3-(phenylcarbamothioylamino)phenyl]methylamino]prop-1-en-2-yl]benzamide
PubChem CID87047463
Molecular FormulaC35H30N4O3S
Molecular Weight586.72 g/mol
Exact Mass586.20
IUPAC NameN-[(Z)-1-[5-(4-methylphenyl)furan-2-yl]-3-oxo-3-[[3-(phenylcarbamothioylamino)phenyl]methylamino]prop-1-en-2-yl]benzamide
SMILESCc1ccc(-c2ccc(/C=C(\NC(=O)c3ccccc3)C(=O)NCc3cccc(NC(=S)Nc4ccccc4)c3)o2)cc1
InChIInChI=1S/C35H30N4O3S/c1-24-15-17-26(18-16-24)32-20-19-30(42-32)22-31(39-33(40)27-10-4-2-5-11-27)34(41)36-23-25-9-8-14-29(21-25)38-35(43)37-28-12-6-3-7-13-28/h2-22H,23H2,1H3,(H,36,41)(H,39,40)(H2,37,38,43)/b31-22-
InChIKeyBHHPPPSFPRDPMP-VAMRJTSQSA-N
XLogP7.15
TPSA95.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.72
LogP ≤ 57.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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N-[(Z)-3-[(4-methylphenyl)methylamino]-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide
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N-[(Z)-1-[5-(4-methylphenyl)furan-2-yl]-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]benzamide
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N-[(E)-3-[(2-aminophenyl)methylamino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide
CID 19057688
N-[(Z)-3-[(2-aminophenyl)methylamino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide
CID 124657322
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N-[3-(4-methylanilino)-1-(5-methylfuran-2-yl)-3-oxoprop-1-en-2-yl]benzamide
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N-[(Z)-3-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylanilino]-1-[5-(4-methylphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide
CID 19058997
N-[(Z)-3-(benzylamino)-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 7463615
N-[(E)-3-(benzylamino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide
CID 2252632
N-[(Z)-3-(butylamino)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 20834470

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-[5-(4-methylphenyl)furan-2-yl]-3-oxo-3-[[3-(phenylcarbamothioylamino)phenyl]methylamino]prop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-1-[5-(4-methylphenyl)furan-2-yl]-3-oxo-3-[[3-(phenylcarbamothioylamino)phenyl]methylamino]prop-1-en-2-yl]benzamide (CID 87047463) is N-[(Z)-1-[5-(4-methylphenyl)furan-2-yl]-3-oxo-3-[[3-(phenylcarbamothioylamino)phenyl]methylamino]prop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-[5-(4-methylphenyl)furan-2-yl]-3-oxo-3-[[3-(phenylcarbamothioylamino)phenyl]methylamino]prop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-[5-(4-methylphenyl)furan-2-yl]-3-oxo-3-[[3-(phenylcarbamothioylamino)phenyl]methylamino]prop-1-en-2-yl]benzamide is Cc1ccc(-c2ccc(/C=C(\NC(=O)c3ccccc3)C(=O)NCc3cccc(NC(=S)Nc4ccccc4)c3)o2)cc1.
What is the InChIKey of N-[(Z)-1-[5-(4-methylphenyl)furan-2-yl]-3-oxo-3-[[3-(phenylcarbamothioylamino)phenyl]methylamino]prop-1-en-2-yl]benzamide?
The InChIKey is BHHPPPSFPRDPMP-VAMRJTSQSA-N. The full InChI is InChI=1S/C35H30N4O3S/c1-24-15-17-26(18-16-24)32-20-19-30(42-32)22-31(39-33(40)27-10-4-2-5-11-27)34(41)36-23-25-9-8-14-29(21-25)38-35(43)37-28-12-6-3-7-13-28/h2-22H,23H2,1H3,(H,36,41)(H,39,40)(H2,37,38,43)/b31-22-.
What are the key properties of N-[(Z)-1-[5-(4-methylphenyl)furan-2-yl]-3-oxo-3-[[3-(phenylcarbamothioylamino)phenyl]methylamino]prop-1-en-2-yl]benzamide?
N-[(Z)-1-[5-(4-methylphenyl)furan-2-yl]-3-oxo-3-[[3-(phenylcarbamothioylamino)phenyl]methylamino]prop-1-en-2-yl]benzamide has a molecular weight of 586.72 g/mol, XLogP of 7.15, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-[5-(4-methylphenyl)furan-2-yl]-3-oxo-3-[[3-(phenylcarbamothioylamino)phenyl]methylamino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 87047463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).