(E)-3-(4-methylphenyl)-1-(3-phenylthieno[2,3-b]pyridin-2-yl)prop-2-en-1-one

C23H17NOS — CID 58026327

IUPAC(E)-3-(4-methylphenyl)-1-(3-phenylthieno[2,3-b]pyridin-2-yl)prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)c2sc3ncccc3c2-c2ccccc2)cc1
InChIInChI=1S/C23H17NOS/c1-16-9-11-17(12-10-16)13-14-20(25)22-21(18-6-3-2-4-7-18)19-8-5-15-24-23(19)26-22/h2-15H,1H3/b14-13+
InChIKeyDEQTVOZIWYLGOY-BUHFOSPRSA-N
MW355.46 g/mol
LogP6.17
Rot. Bonds4

About (E)-3-(4-methylphenyl)-1-(3-phenylthieno[2,3-b]pyridin-2-yl)prop-2-en-1-one

(E)-3-(4-methylphenyl)-1-(3-phenylthieno[2,3-b]pyridin-2-yl)prop-2-en-1-one (PubChem CID 58026327) has the molecular formula C23H17NOS and a molecular weight of 355.46 g/mol. Its IUPAC name is (E)-3-(4-methylphenyl)-1-(3-phenylthieno[2,3-b]pyridin-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-methylphenyl)-1-(3-phenylthieno[2,3-b]pyridin-2-yl)prop-2-en-1-one
PubChem CID58026327
Molecular FormulaC23H17NOS
Molecular Weight355.46 g/mol
Exact Mass355.10
IUPAC Name(E)-3-(4-methylphenyl)-1-(3-phenylthieno[2,3-b]pyridin-2-yl)prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)c2sc3ncccc3c2-c2ccccc2)cc1
InChIInChI=1S/C23H17NOS/c1-16-9-11-17(12-10-16)13-14-20(25)22-21(18-6-3-2-4-7-18)19-8-5-15-24-23(19)26-22/h2-15H,1H3/b14-13+
InChIKeyDEQTVOZIWYLGOY-BUHFOSPRSA-N
XLogP6.17
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.46
LogP ≤ 56.17
H-Bond Donors ≤ 50
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-(4-methylphenyl)-1-(3-phenylthieno[2,3-b]pyridin-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-methylphenyl)-1-(3-phenylthieno[2,3-b]pyridin-2-yl)prop-2-en-1-one (CID 58026327) is (E)-3-(4-methylphenyl)-1-(3-phenylthieno[2,3-b]pyridin-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-methylphenyl)-1-(3-phenylthieno[2,3-b]pyridin-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-methylphenyl)-1-(3-phenylthieno[2,3-b]pyridin-2-yl)prop-2-en-1-one is Cc1ccc(/C=C/C(=O)c2sc3ncccc3c2-c2ccccc2)cc1.
What is the InChIKey of (E)-3-(4-methylphenyl)-1-(3-phenylthieno[2,3-b]pyridin-2-yl)prop-2-en-1-one?
The InChIKey is DEQTVOZIWYLGOY-BUHFOSPRSA-N. The full InChI is InChI=1S/C23H17NOS/c1-16-9-11-17(12-10-16)13-14-20(25)22-21(18-6-3-2-4-7-18)19-8-5-15-24-23(19)26-22/h2-15H,1H3/b14-13+.
What are the key properties of (E)-3-(4-methylphenyl)-1-(3-phenylthieno[2,3-b]pyridin-2-yl)prop-2-en-1-one?
(E)-3-(4-methylphenyl)-1-(3-phenylthieno[2,3-b]pyridin-2-yl)prop-2-en-1-one has a molecular weight of 355.46 g/mol, XLogP of 6.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methylphenyl)-1-(3-phenylthieno[2,3-b]pyridin-2-yl)prop-2-en-1-one is sourced from PubChem (CID 58026327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).