(Z)-3-(N-benzylanilino)-2-cyano-N-(2-phenylsulfanylphenyl)prop-2-enamide

C29H23N3OS — CID 108857183

IUPAC(Z)-3-(N-benzylanilino)-2-cyano-N-(2-phenylsulfanylphenyl)prop-2-enamide
SMILESN#C/C(=C/N(Cc1ccccc1)c1ccccc1)C(=O)Nc1ccccc1Sc1ccccc1
InChIInChI=1S/C29H23N3OS/c30-20-24(22-32(25-14-6-2-7-15-25)21-23-12-4-1-5-13-23)29(33)31-27-18-10-11-19-28(27)34-26-16-8-3-9-17-26/h1-19,22H,21H2,(H,31,33)/b24-22-
InChIKeyWNSWVEKWWRNHMN-GYHWCHFESA-N
MW461.59 g/mol
LogP6.89
Rot. Bonds8

About (Z)-3-(N-benzylanilino)-2-cyano-N-(2-phenylsulfanylphenyl)prop-2-enamide

(Z)-3-(N-benzylanilino)-2-cyano-N-(2-phenylsulfanylphenyl)prop-2-enamide (PubChem CID 108857183) has the molecular formula C29H23N3OS and a molecular weight of 461.59 g/mol. Its IUPAC name is (Z)-3-(N-benzylanilino)-2-cyano-N-(2-phenylsulfanylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(N-benzylanilino)-2-cyano-N-(2-phenylsulfanylphenyl)prop-2-enamide
PubChem CID108857183
Molecular FormulaC29H23N3OS
Molecular Weight461.59 g/mol
Exact Mass461.16
IUPAC Name(Z)-3-(N-benzylanilino)-2-cyano-N-(2-phenylsulfanylphenyl)prop-2-enamide
SMILESN#C/C(=C/N(Cc1ccccc1)c1ccccc1)C(=O)Nc1ccccc1Sc1ccccc1
InChIInChI=1S/C29H23N3OS/c30-20-24(22-32(25-14-6-2-7-15-25)21-23-12-4-1-5-13-23)29(33)31-27-18-10-11-19-28(27)34-26-16-8-3-9-17-26/h1-19,22H,21H2,(H,31,33)/b24-22-
InChIKeyWNSWVEKWWRNHMN-GYHWCHFESA-N
XLogP6.89
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.59
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(N-benzylanilino)-2-cyano-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 108824842
(Z)-2-cyano-3-(N-methylanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857116
(Z)-3-(N-benzylanilino)-2-cyano-N-(4-nitrophenyl)prop-2-enamide
CID 108853080
(Z)-2-cyano-3-(2-cyanoethylamino)-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857325
(Z)-3-(2-bromoanilino)-2-cyano-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857240
(Z)-3-(N-benzylanilino)-N-(3-chloropropyl)-2-cyanoprop-2-enamide
CID 108854199
(Z)-2-cyano-3-[4-(diethylamino)anilino]-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857213
(Z)-2-cyano-3-(2,2-diethoxyethylamino)-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857324
(Z)-3-(N-benzylanilino)-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 108853453
(Z)-2-cyano-3-(4-iodoanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857244
(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857019
(Z)-N-benzyl-3-(N-benzylanilino)-2-cyano-N-propan-2-ylprop-2-enamide
CID 108830051

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(N-benzylanilino)-2-cyano-N-(2-phenylsulfanylphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-(N-benzylanilino)-2-cyano-N-(2-phenylsulfanylphenyl)prop-2-enamide (CID 108857183) is (Z)-3-(N-benzylanilino)-2-cyano-N-(2-phenylsulfanylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(N-benzylanilino)-2-cyano-N-(2-phenylsulfanylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(N-benzylanilino)-2-cyano-N-(2-phenylsulfanylphenyl)prop-2-enamide is N#C/C(=C/N(Cc1ccccc1)c1ccccc1)C(=O)Nc1ccccc1Sc1ccccc1.
What is the InChIKey of (Z)-3-(N-benzylanilino)-2-cyano-N-(2-phenylsulfanylphenyl)prop-2-enamide?
The InChIKey is WNSWVEKWWRNHMN-GYHWCHFESA-N. The full InChI is InChI=1S/C29H23N3OS/c30-20-24(22-32(25-14-6-2-7-15-25)21-23-12-4-1-5-13-23)29(33)31-27-18-10-11-19-28(27)34-26-16-8-3-9-17-26/h1-19,22H,21H2,(H,31,33)/b24-22-.
What are the key properties of (Z)-3-(N-benzylanilino)-2-cyano-N-(2-phenylsulfanylphenyl)prop-2-enamide?
(Z)-3-(N-benzylanilino)-2-cyano-N-(2-phenylsulfanylphenyl)prop-2-enamide has a molecular weight of 461.59 g/mol, XLogP of 6.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(N-benzylanilino)-2-cyano-N-(2-phenylsulfanylphenyl)prop-2-enamide is sourced from PubChem (CID 108857183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).