2-[(4-chlorophenyl)methylsulfanyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide

C16H14ClNO3S — CID 68946157

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
SMILESNC(=O)C(=Cc1ccc(O)c(O)c1)SCc1ccc(Cl)cc1
InChIInChI=1S/C16H14ClNO3S/c17-12-4-1-10(2-5-12)9-22-15(16(18)21)8-11-3-6-13(19)14(20)7-11/h1-8,19-20H,9H2,(H2,18,21)
InChIKeyFAPUBLZTGDFVLT-UHFFFAOYSA-N
MW335.81 g/mol
LogP3.51
Rot. Bonds5

About 2-[(4-chlorophenyl)methylsulfanyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide

2-[(4-chlorophenyl)methylsulfanyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide (PubChem CID 68946157) has the molecular formula C16H14ClNO3S and a molecular weight of 335.81 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
PubChem CID68946157
Molecular FormulaC16H14ClNO3S
Molecular Weight335.81 g/mol
Exact Mass335.04
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
SMILESNC(=O)C(=Cc1ccc(O)c(O)c1)SCc1ccc(Cl)cc1
InChIInChI=1S/C16H14ClNO3S/c17-12-4-1-10(2-5-12)9-22-15(16(18)21)8-11-3-6-13(19)14(20)7-11/h1-8,19-20H,9H2,(H2,18,21)
InChIKeyFAPUBLZTGDFVLT-UHFFFAOYSA-N
XLogP3.51
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.81
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide (CID 68946157) is 2-[(4-chlorophenyl)methylsulfanyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide is NC(=O)C(=Cc1ccc(O)c(O)c1)SCc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide?
The InChIKey is FAPUBLZTGDFVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO3S/c17-12-4-1-10(2-5-12)9-22-15(16(18)21)8-11-3-6-13(19)14(20)7-11/h1-8,19-20H,9H2,(H2,18,21).
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide?
2-[(4-chlorophenyl)methylsulfanyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide has a molecular weight of 335.81 g/mol, XLogP of 3.51, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 68946157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).