(E)-2-cyano-3-[5-[1-(3-methoxy-3-oxopropyl)-3,4-dihydro-2H-quinolin-6-yl]thiophen-2-yl]prop-2-enoic acid

C21H20N2O4S — CID 135391222

IUPAC(E)-2-cyano-3-[5-[1-(3-methoxy-3-oxopropyl)-3,4-dihydro-2H-quinolin-6-yl]thiophen-2-yl]prop-2-enoic acid
SMILESCOC(=O)CCN1CCCc2cc(-c3ccc(/C=C(\C#N)C(=O)O)s3)ccc21
InChIInChI=1S/C21H20N2O4S/c1-27-20(24)8-10-23-9-2-3-14-11-15(4-6-18(14)23)19-7-5-17(28-19)12-16(13-22)21(25)26/h4-7,11-12H,2-3,8-10H2,1H3,(H,25,26)/b16-12+
InChIKeyPTIJEHOOUPSINK-FOWTUZBSSA-N
MW396.47 g/mol
LogP3.72
Rot. Bonds6

About (E)-2-cyano-3-[5-[1-(3-methoxy-3-oxopropyl)-3,4-dihydro-2H-quinolin-6-yl]thiophen-2-yl]prop-2-enoic acid

(E)-2-cyano-3-[5-[1-(3-methoxy-3-oxopropyl)-3,4-dihydro-2H-quinolin-6-yl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 135391222) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-[1-(3-methoxy-3-oxopropyl)-3,4-dihydro-2H-quinolin-6-yl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-[5-[1-(3-methoxy-3-oxopropyl)-3,4-dihydro-2H-quinolin-6-yl]thiophen-2-yl]prop-2-enoic acid
PubChem CID135391222
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Name(E)-2-cyano-3-[5-[1-(3-methoxy-3-oxopropyl)-3,4-dihydro-2H-quinolin-6-yl]thiophen-2-yl]prop-2-enoic acid
SMILESCOC(=O)CCN1CCCc2cc(-c3ccc(/C=C(\C#N)C(=O)O)s3)ccc21
InChIInChI=1S/C21H20N2O4S/c1-27-20(24)8-10-23-9-2-3-14-11-15(4-6-18(14)23)19-7-5-17(28-19)12-16(13-22)21(25)26/h4-7,11-12H,2-3,8-10H2,1H3,(H,25,26)/b16-12+
InChIKeyPTIJEHOOUPSINK-FOWTUZBSSA-N
XLogP3.72
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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)-2-cyano-3-[5-[1-(3-methoxy-3-oxopropyl)-3,4-dihydro-2H-quinolin-6-yl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-[5-[1-(3-methoxy-3-oxopropyl)-3,4-dihydro-2H-quinolin-6-yl]thiophen-2-yl]prop-2-enoic acid (CID 135391222) is (E)-2-cyano-3-[5-[1-(3-methoxy-3-oxopropyl)-3,4-dihydro-2H-quinolin-6-yl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-[5-[1-(3-methoxy-3-oxopropyl)-3,4-dihydro-2H-quinolin-6-yl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-[5-[1-(3-methoxy-3-oxopropyl)-3,4-dihydro-2H-quinolin-6-yl]thiophen-2-yl]prop-2-enoic acid is COC(=O)CCN1CCCc2cc(-c3ccc(/C=C(\C#N)C(=O)O)s3)ccc21.
What is the InChIKey of (E)-2-cyano-3-[5-[1-(3-methoxy-3-oxopropyl)-3,4-dihydro-2H-quinolin-6-yl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is PTIJEHOOUPSINK-FOWTUZBSSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-27-20(24)8-10-23-9-2-3-14-11-15(4-6-18(14)23)19-7-5-17(28-19)12-16(13-22)21(25)26/h4-7,11-12H,2-3,8-10H2,1H3,(H,25,26)/b16-12+.
What are the key properties of (E)-2-cyano-3-[5-[1-(3-methoxy-3-oxopropyl)-3,4-dihydro-2H-quinolin-6-yl]thiophen-2-yl]prop-2-enoic acid?
(E)-2-cyano-3-[5-[1-(3-methoxy-3-oxopropyl)-3,4-dihydro-2H-quinolin-6-yl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 396.47 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[5-[1-(3-methoxy-3-oxopropyl)-3,4-dihydro-2H-quinolin-6-yl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 135391222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).