(E)-3-(4-chlorophenyl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]prop-2-enamide

C19H20ClNOS — CID 2176635

IUPAC(E)-3-(4-chlorophenyl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]prop-2-enamide
SMILESCc1ccc(CSCCNC(=O)/C=C/c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H20ClNOS/c1-15-2-4-17(5-3-15)14-23-13-12-21-19(22)11-8-16-6-9-18(20)10-7-16/h2-11H,12-14H2,1H3,(H,21,22)/b11-8+
InChIKeyZHQADPHGFVVELF-DHZHZOJOSA-N
MW345.90 g/mol
LogP4.71
Rot. Bonds7

About (E)-3-(4-chlorophenyl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]prop-2-enamide

(E)-3-(4-chlorophenyl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]prop-2-enamide (PubChem CID 2176635) has the molecular formula C19H20ClNOS and a molecular weight of 345.90 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]prop-2-enamide
PubChem CID2176635
Molecular FormulaC19H20ClNOS
Molecular Weight345.90 g/mol
Exact Mass345.10
IUPAC Name(E)-3-(4-chlorophenyl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]prop-2-enamide
SMILESCc1ccc(CSCCNC(=O)/C=C/c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H20ClNOS/c1-15-2-4-17(5-3-15)14-23-13-12-21-19(22)11-8-16-6-9-18(20)10-7-16/h2-11H,12-14H2,1H3,(H,21,22)/b11-8+
InChIKeyZHQADPHGFVVELF-DHZHZOJOSA-N
XLogP4.71
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.90
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-chlorophenyl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]prop-2-enamide (CID 2176635) is (E)-3-(4-chlorophenyl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-chlorophenyl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]prop-2-enamide is Cc1ccc(CSCCNC(=O)/C=C/c2ccc(Cl)cc2)cc1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]prop-2-enamide?
The InChIKey is ZHQADPHGFVVELF-DHZHZOJOSA-N. The full InChI is InChI=1S/C19H20ClNOS/c1-15-2-4-17(5-3-15)14-23-13-12-21-19(22)11-8-16-6-9-18(20)10-7-16/h2-11H,12-14H2,1H3,(H,21,22)/b11-8+.
What are the key properties of (E)-3-(4-chlorophenyl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]prop-2-enamide?
(E)-3-(4-chlorophenyl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]prop-2-enamide has a molecular weight of 345.90 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]prop-2-enamide is sourced from PubChem (CID 2176635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).