(E)-3-(3-quinolin-2-ylsulfanylphenyl)prop-2-enoic acid

C18H13NO2S — CID 175473688

IUPAC(E)-3-(3-quinolin-2-ylsulfanylphenyl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(Sc2ccc3ccccc3n2)c1
InChIInChI=1S/C18H13NO2S/c20-18(21)11-8-13-4-3-6-15(12-13)22-17-10-9-14-5-1-2-7-16(14)19-17/h1-12H,(H,20,21)/b11-8+
InChIKeyGTLNCMQPCQFIII-DHZHZOJOSA-N
MW307.37 g/mol
LogP4.48
Rot. Bonds4

About (E)-3-(3-quinolin-2-ylsulfanylphenyl)prop-2-enoic acid

(E)-3-(3-quinolin-2-ylsulfanylphenyl)prop-2-enoic acid (PubChem CID 175473688) has the molecular formula C18H13NO2S and a molecular weight of 307.37 g/mol. Its IUPAC name is (E)-3-(3-quinolin-2-ylsulfanylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3-quinolin-2-ylsulfanylphenyl)prop-2-enoic acid
PubChem CID175473688
Molecular FormulaC18H13NO2S
Molecular Weight307.37 g/mol
Exact Mass307.07
IUPAC Name(E)-3-(3-quinolin-2-ylsulfanylphenyl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(Sc2ccc3ccccc3n2)c1
InChIInChI=1S/C18H13NO2S/c20-18(21)11-8-13-4-3-6-15(12-13)22-17-10-9-14-5-1-2-7-16(14)19-17/h1-12H,(H,20,21)/b11-8+
InChIKeyGTLNCMQPCQFIII-DHZHZOJOSA-N
XLogP4.48
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-quinolin-2-ylsulfanylphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(3-quinolin-2-ylsulfanylphenyl)prop-2-enoic acid (CID 175473688) is (E)-3-(3-quinolin-2-ylsulfanylphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(3-quinolin-2-ylsulfanylphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(3-quinolin-2-ylsulfanylphenyl)prop-2-enoic acid is O=C(O)/C=C/c1cccc(Sc2ccc3ccccc3n2)c1.
What is the InChIKey of (E)-3-(3-quinolin-2-ylsulfanylphenyl)prop-2-enoic acid?
The InChIKey is GTLNCMQPCQFIII-DHZHZOJOSA-N. The full InChI is InChI=1S/C18H13NO2S/c20-18(21)11-8-13-4-3-6-15(12-13)22-17-10-9-14-5-1-2-7-16(14)19-17/h1-12H,(H,20,21)/b11-8+.
What are the key properties of (E)-3-(3-quinolin-2-ylsulfanylphenyl)prop-2-enoic acid?
(E)-3-(3-quinolin-2-ylsulfanylphenyl)prop-2-enoic acid has a molecular weight of 307.37 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-quinolin-2-ylsulfanylphenyl)prop-2-enoic acid is sourced from PubChem (CID 175473688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).