3-[5-(3,4-dihydro-2H-quinolin-1-ylmethyl)thiophen-2-yl]prop-2-enoic acid

C17H17NO2S — CID 76917972

IUPAC3-[5-(3,4-dihydro-2H-quinolin-1-ylmethyl)thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(CN2CCCc3ccccc32)s1
InChIInChI=1S/C17H17NO2S/c19-17(20)10-9-14-7-8-15(21-14)12-18-11-3-5-13-4-1-2-6-16(13)18/h1-2,4,6-10H,3,5,11-12H2,(H,19,20)
InChIKeyWLBOTVFHZNVXQD-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.80
Rot. Bonds4

About 3-[5-(3,4-dihydro-2H-quinolin-1-ylmethyl)thiophen-2-yl]prop-2-enoic acid

3-[5-(3,4-dihydro-2H-quinolin-1-ylmethyl)thiophen-2-yl]prop-2-enoic acid (PubChem CID 76917972) has the molecular formula C17H17NO2S and a molecular weight of 299.40 g/mol. Its IUPAC name is 3-[5-(3,4-dihydro-2H-quinolin-1-ylmethyl)thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-(3,4-dihydro-2H-quinolin-1-ylmethyl)thiophen-2-yl]prop-2-enoic acid
PubChem CID76917972
Molecular FormulaC17H17NO2S
Molecular Weight299.40 g/mol
Exact Mass299.10
IUPAC Name3-[5-(3,4-dihydro-2H-quinolin-1-ylmethyl)thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(CN2CCCc3ccccc32)s1
InChIInChI=1S/C17H17NO2S/c19-17(20)10-9-14-7-8-15(21-14)12-18-11-3-5-13-4-1-2-6-16(13)18/h1-2,4,6-10H,3,5,11-12H2,(H,19,20)
InChIKeyWLBOTVFHZNVXQD-UHFFFAOYSA-N
XLogP3.80
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.80
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 3-[5-(3,4-dihydro-2H-quinolin-1-ylmethyl)thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-(3,4-dihydro-2H-quinolin-1-ylmethyl)thiophen-2-yl]prop-2-enoic acid (CID 76917972) is 3-[5-(3,4-dihydro-2H-quinolin-1-ylmethyl)thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-(3,4-dihydro-2H-quinolin-1-ylmethyl)thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-(3,4-dihydro-2H-quinolin-1-ylmethyl)thiophen-2-yl]prop-2-enoic acid is O=C(O)C=Cc1ccc(CN2CCCc3ccccc32)s1.
What is the InChIKey of 3-[5-(3,4-dihydro-2H-quinolin-1-ylmethyl)thiophen-2-yl]prop-2-enoic acid?
The InChIKey is WLBOTVFHZNVXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2S/c19-17(20)10-9-14-7-8-15(21-14)12-18-11-3-5-13-4-1-2-6-16(13)18/h1-2,4,6-10H,3,5,11-12H2,(H,19,20).
What are the key properties of 3-[5-(3,4-dihydro-2H-quinolin-1-ylmethyl)thiophen-2-yl]prop-2-enoic acid?
3-[5-(3,4-dihydro-2H-quinolin-1-ylmethyl)thiophen-2-yl]prop-2-enoic acid has a molecular weight of 299.40 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3,4-dihydro-2H-quinolin-1-ylmethyl)thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 76917972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).