(E)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide

C23H26N2O3S — CID 46819867

IUPAC(E)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCCSCc2ccccc2C#N)ccc1OC(C)C
InChIInChI=1S/C23H26N2O3S/c1-17(2)28-21-10-8-18(14-22(21)27-3)9-11-23(26)25-12-13-29-16-20-7-5-4-6-19(20)15-24/h4-11,14,17H,12-13,16H2,1-3H3,(H,25,26)/b11-9+
InChIKeyMVXSILHRVNNMJR-PKNBQFBNSA-N
MW410.54 g/mol
LogP4.42
Rot. Bonds10

About (E)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide

(E)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide (PubChem CID 46819867) has the molecular formula C23H26N2O3S and a molecular weight of 410.54 g/mol. Its IUPAC name is (E)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
PubChem CID46819867
Molecular FormulaC23H26N2O3S
Molecular Weight410.54 g/mol
Exact Mass410.17
IUPAC Name(E)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCCSCc2ccccc2C#N)ccc1OC(C)C
InChIInChI=1S/C23H26N2O3S/c1-17(2)28-21-10-8-18(14-22(21)27-3)9-11-23(26)25-12-13-29-16-20-7-5-4-6-19(20)15-24/h4-11,14,17H,12-13,16H2,1-3H3,(H,25,26)/b11-9+
InChIKeyMVXSILHRVNNMJR-PKNBQFBNSA-N
XLogP4.42
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[(2-methoxyphenyl)methyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 74509472
(E)-N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 26993496
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2,5-dimethoxybenzamide
CID 8757159
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 2884798
(E)-N-[2-(dimethylamino)-2-phenylethyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 55339283
3-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)prop-2-enamide
CID 2932857
(E)-3-(3,4-dimethoxyphenyl)-N-[2-(4-propan-2-yloxyphenyl)ethyl]prop-2-enamide
CID 33162225
(E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 26457029
(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]prop-2-enamide
CID 98724103
(Z)-3-(3,4-dimethoxyphenyl)-N-[3-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 92928565
(2-cyanophenyl)methyl (E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate
CID 8887629
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-methylbutyl)prop-2-enamide
CID 2677238

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide (CID 46819867) is (E)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide is COc1cc(/C=C/C(=O)NCCSCc2ccccc2C#N)ccc1OC(C)C.
What is the InChIKey of (E)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide?
The InChIKey is MVXSILHRVNNMJR-PKNBQFBNSA-N. The full InChI is InChI=1S/C23H26N2O3S/c1-17(2)28-21-10-8-18(14-22(21)27-3)9-11-23(26)25-12-13-29-16-20-7-5-4-6-19(20)15-24/h4-11,14,17H,12-13,16H2,1-3H3,(H,25,26)/b11-9+.
What are the key properties of (E)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide?
(E)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide has a molecular weight of 410.54 g/mol, XLogP of 4.42, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide is sourced from PubChem (CID 46819867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).