(E)-3-(3-methylthiophen-2-yl)-1-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one

C19H17NOS3 — CID 9075365

About (E)-3-(3-methylthiophen-2-yl)-1-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one

(E)-3-(3-methylthiophen-2-yl)-1-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one (PubChem CID 9075365) has the molecular formula C19H17NOS3 and a molecular weight of 371.55 g/mol. Its IUPAC name is (E)-3-(3-methylthiophen-2-yl)-1-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-(3-methylthiophen-2-yl)-1-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one
• PubChem CID: 9075365
• Molecular Formula: C19H17NOS3
• Molecular Weight: 371.55 g/mol
• Exact Mass: 371.05
• IUPAC Name: (E)-3-(3-methylthiophen-2-yl)-1-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one
• SMILES: Cc1ccsc1/C=C/C(=O)N1CCc2sccc2[C@H]1c1cccs1
• InChI: InChI=1S/C19H17NOS3/c1-13-7-11-23-15(13)4-5-18(21)20-9-6-16-14(8-12-24-16)19(20)17-3-2-10-22-17/h2-5,7-8,10-12,19H,6,9H2,1H3/b5-4+/t19-/m0/s1
• InChIKey: XCVBDYRHRNHKPA-PXPVJAHISA-N
• XLogP: 5.37
• TPSA: 20.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	371.55
LogP ≤ 5	5.37
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 (E)-3-(3-methylthiophen-2-yl)-1-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one?

The IUPAC name of (E)-3-(3-methylthiophen-2-yl)-1-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one (CID 9075365) is (E)-3-(3-methylthiophen-2-yl)-1-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-3-(3-methylthiophen-2-yl)-1-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one?

The canonical SMILES for (E)-3-(3-methylthiophen-2-yl)-1-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one is Cc1ccsc1/C=C/C(=O)N1CCc2sccc2[C@H]1c1cccs1.

What is the InChIKey of (E)-3-(3-methylthiophen-2-yl)-1-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one?

The InChIKey is XCVBDYRHRNHKPA-PXPVJAHISA-N. The full InChI is InChI=1S/C19H17NOS3/c1-13-7-11-23-15(13)4-5-18(21)20-9-6-16-14(8-12-24-16)19(20)17-3-2-10-22-17/h2-5,7-8,10-12,19H,6,9H2,1H3/b5-4+/t19-/m0/s1.

What are the key properties of (E)-3-(3-methylthiophen-2-yl)-1-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one?

(E)-3-(3-methylthiophen-2-yl)-1-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one has a molecular weight of 371.55 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(3-methylthiophen-2-yl)-1-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one is sourced from PubChem (CID 9075365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).