2-[4-[(E)-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxoprop-1-enyl]phenoxy]acetonitrile

C19H18N2O2S — CID 24504566

About 2-[4-[(E)-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxoprop-1-enyl]phenoxy]acetonitrile

2-[4-[(E)-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxoprop-1-enyl]phenoxy]acetonitrile (PubChem CID 24504566) has the molecular formula C19H18N2O2S and a molecular weight of 338.43 g/mol. Its IUPAC name is 2-[4-[(E)-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxoprop-1-enyl]phenoxy]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[(E)-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxoprop-1-enyl]phenoxy]acetonitrile
• PubChem CID: 24504566
• Molecular Formula: C19H18N2O2S
• Molecular Weight: 338.43 g/mol
• Exact Mass: 338.11
• IUPAC Name: 2-[4-[(E)-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxoprop-1-enyl]phenoxy]acetonitrile
• SMILES: CC1c2ccsc2CCN1C(=O)/C=C/c1ccc(OCC#N)cc1
• InChI: InChI=1S/C19H18N2O2S/c1-14-17-9-13-24-18(17)8-11-21(14)19(22)7-4-15-2-5-16(6-3-15)23-12-10-20/h2-7,9,13-14H,8,11-12H2,1H3/b7-4+
• InChIKey: YBHSJQMRMACVEC-QPJJXVBHSA-N
• XLogP: 3.81
• TPSA: 53.33 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	338.43
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxoprop-1-enyl]phenoxy]acetonitrile?

The IUPAC name of 2-[4-[(E)-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxoprop-1-enyl]phenoxy]acetonitrile (CID 24504566) is 2-[4-[(E)-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxoprop-1-enyl]phenoxy]acetonitrile.

What is the SMILES notation for 2-[4-[(E)-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxoprop-1-enyl]phenoxy]acetonitrile?

The canonical SMILES for 2-[4-[(E)-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxoprop-1-enyl]phenoxy]acetonitrile is CC1c2ccsc2CCN1C(=O)/C=C/c1ccc(OCC#N)cc1.

What is the InChIKey of 2-[4-[(E)-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxoprop-1-enyl]phenoxy]acetonitrile?

The InChIKey is YBHSJQMRMACVEC-QPJJXVBHSA-N. The full InChI is InChI=1S/C19H18N2O2S/c1-14-17-9-13-24-18(17)8-11-21(14)19(22)7-4-15-2-5-16(6-3-15)23-12-10-20/h2-7,9,13-14H,8,11-12H2,1H3/b7-4+.

What are the key properties of 2-[4-[(E)-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxoprop-1-enyl]phenoxy]acetonitrile?

2-[4-[(E)-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxoprop-1-enyl]phenoxy]acetonitrile has a molecular weight of 338.43 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxoprop-1-enyl]phenoxy]acetonitrile is sourced from PubChem (CID 24504566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).