methyl 2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-[ethylcarbamoyl(sulfanyl)amino]benzoate

C25H24N4O3S — CID 87871007

IUPACmethyl 2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-[ethylcarbamoyl(sulfanyl)amino]benzoate
SMILESCCNC(=O)N(S)c1cccc(C(=O)OC)c1NCc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C25H24N4O3S/c1-3-27-25(31)29(33)22-10-6-9-21(24(30)32-2)23(22)28-16-17-11-13-18(14-12-17)20-8-5-4-7-19(20)15-26/h4-14,28,33H,3,16H2,1-2H3,(H,27,31)
InChIKeyFBUUCEVZKIDRTA-UHFFFAOYSA-N
MW460.56 g/mol
LogP5.00
Rot. Bonds7

About methyl 2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-[ethylcarbamoyl(sulfanyl)amino]benzoate

methyl 2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-[ethylcarbamoyl(sulfanyl)amino]benzoate (PubChem CID 87871007) has the molecular formula C25H24N4O3S and a molecular weight of 460.56 g/mol. Its IUPAC name is methyl 2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-[ethylcarbamoyl(sulfanyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-[ethylcarbamoyl(sulfanyl)amino]benzoate
PubChem CID87871007
Molecular FormulaC25H24N4O3S
Molecular Weight460.56 g/mol
Exact Mass460.16
IUPAC Namemethyl 2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-[ethylcarbamoyl(sulfanyl)amino]benzoate
SMILESCCNC(=O)N(S)c1cccc(C(=O)OC)c1NCc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C25H24N4O3S/c1-3-27-25(31)29(33)22-10-6-9-21(24(30)32-2)23(22)28-16-17-11-13-18(14-12-17)20-8-5-4-7-19(20)15-26/h4-14,28,33H,3,16H2,1-2H3,(H,27,31)
InChIKeyFBUUCEVZKIDRTA-UHFFFAOYSA-N
XLogP5.00
TPSA94.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.56
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[4-(2-cyanophenyl)phenyl]methylamino]-4-isocyanato-3-methoxybenzoate
CID 87871091
methyl 3-amino-2-[[4-(2-cyanophenyl)phenyl]methyl]benzoate
CID 18693016
tert-butyl N-[[4-(2-cyanophenyl)phenyl]methyl]carbamate
CID 11529658
N-[[4-(2-cyanophenyl)phenyl]methyl]-1-methoxycyclopropane-1-carboxamide
CID 166239850
methyl 2-[[4-(2-cyanophenyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-nitrobenzoate
CID 10874596
2-[[4-(2-cyanophenyl)phenyl]methylamino]-4-methyl-3-nitrobenzoic acid
CID 67804335
N-[[4-(2-cyanophenyl)phenyl]methyl]-4-oxopentanamide
CID 141078300
2-[4-(bromomethyl)phenyl]benzoic acid;2-[4-(bromomethyl)phenyl]benzonitrile;5-[2-[4-(bromomethyl)phenyl]phenyl]-2H-tetrazole;methyl 2-[4-(bromomethyl)phenyl]benzoate
CID 160863630
methyl 2-[4-[(2-fluoroanilino)methyl]phenyl]benzoate
CID 134537275
N-[[4-(2-cyanophenyl)phenyl]methylcarbamothioyl]benzamide
CID 139663825
N-[2-[[4-(2-cyanophenyl)phenyl]methylamino]-2-hydroxyethyl]pentanamide
CID 175059823
methyl 3-amino-2-(benzylamino)benzoate
CID 112577696

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-[ethylcarbamoyl(sulfanyl)amino]benzoate?
The IUPAC name of methyl 2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-[ethylcarbamoyl(sulfanyl)amino]benzoate (CID 87871007) is methyl 2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-[ethylcarbamoyl(sulfanyl)amino]benzoate.
What is the SMILES notation for methyl 2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-[ethylcarbamoyl(sulfanyl)amino]benzoate?
The canonical SMILES for methyl 2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-[ethylcarbamoyl(sulfanyl)amino]benzoate is CCNC(=O)N(S)c1cccc(C(=O)OC)c1NCc1ccc(-c2ccccc2C#N)cc1.
What is the InChIKey of methyl 2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-[ethylcarbamoyl(sulfanyl)amino]benzoate?
The InChIKey is FBUUCEVZKIDRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3S/c1-3-27-25(31)29(33)22-10-6-9-21(24(30)32-2)23(22)28-16-17-11-13-18(14-12-17)20-8-5-4-7-19(20)15-26/h4-14,28,33H,3,16H2,1-2H3,(H,27,31).
What are the key properties of methyl 2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-[ethylcarbamoyl(sulfanyl)amino]benzoate?
methyl 2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-[ethylcarbamoyl(sulfanyl)amino]benzoate has a molecular weight of 460.56 g/mol, XLogP of 5.00, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-[ethylcarbamoyl(sulfanyl)amino]benzoate is sourced from PubChem (CID 87871007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).