[5-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] 2-phenylprop-2-enoate

C25H22ClNO4S — CID 175038997

About [5-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] 2-phenylprop-2-enoate

[5-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] 2-phenylprop-2-enoate (PubChem CID 175038997) has the molecular formula C25H22ClNO4S and a molecular weight of 467.97 g/mol. Its IUPAC name is [5-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] 2-phenylprop-2-enoate.

Molecular Properties

• Compound Name: [5-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] 2-phenylprop-2-enoate
• PubChem CID: 175038997
• Molecular Formula: C25H22ClNO4S
• Molecular Weight: 467.97 g/mol
• Exact Mass: 467.10
• IUPAC Name: [5-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] 2-phenylprop-2-enoate
• SMILES: C=C(C(=O)Oc1cc2c(s1)CCN(C(C(=O)OC)c1ccccc1Cl)C2)c1ccccc1
• InChI: InChI=1S/C25H22ClNO4S/c1-16(17-8-4-3-5-9-17)24(28)31-22-14-18-15-27(13-12-21(18)32-22)23(25(29)30-2)19-10-6-7-11-20(19)26/h3-11,14,23H,1,12-13,15H2,2H3
• InChIKey: GGTZTDFHAJDHLB-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 55.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.97
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] 2-phenylprop-2-enoate?

The IUPAC name of [5-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] 2-phenylprop-2-enoate (CID 175038997) is [5-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] 2-phenylprop-2-enoate.

What is the SMILES notation for [5-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] 2-phenylprop-2-enoate?

The canonical SMILES for [5-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] 2-phenylprop-2-enoate is C=C(C(=O)Oc1cc2c(s1)CCN(C(C(=O)OC)c1ccccc1Cl)C2)c1ccccc1.

What is the InChIKey of [5-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] 2-phenylprop-2-enoate?

The InChIKey is GGTZTDFHAJDHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClNO4S/c1-16(17-8-4-3-5-9-17)24(28)31-22-14-18-15-27(13-12-21(18)32-22)23(25(29)30-2)19-10-6-7-11-20(19)26/h3-11,14,23H,1,12-13,15H2,2H3.

What are the key properties of [5-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] 2-phenylprop-2-enoate?

[5-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] 2-phenylprop-2-enoate has a molecular weight of 467.97 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] 2-phenylprop-2-enoate is sourced from PubChem (CID 175038997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).