(E)-N-[2-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-nitrophenyl)-N-prop-2-enylprop-2-enamide

C28H27N3O5S — CID 92516185

About (E)-N-[2-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-nitrophenyl)-N-prop-2-enylprop-2-enamide

(E)-N-[2-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-nitrophenyl)-N-prop-2-enylprop-2-enamide (PubChem CID 92516185) has the molecular formula C28H27N3O5S and a molecular weight of 517.61 g/mol. Its IUPAC name is (E)-N-[2-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-nitrophenyl)-N-prop-2-enylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[2-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-nitrophenyl)-N-prop-2-enylprop-2-enamide
• PubChem CID: 92516185
• Molecular Formula: C28H27N3O5S
• Molecular Weight: 517.61 g/mol
• Exact Mass: 517.17
• IUPAC Name: (E)-N-[2-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-nitrophenyl)-N-prop-2-enylprop-2-enamide
• SMILES: C=CCN(CC(=O)N1CCc2sccc2[C@@H]1c1ccc(OC)cc1)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C28H27N3O5S/c1-3-16-29(26(32)13-6-20-4-9-22(10-5-20)31(34)35)19-27(33)30-17-14-25-24(15-18-37-25)28(30)21-7-11-23(36-2)12-8-21/h3-13,15,18,28H,1,14,16-17,19H2,2H3/b13-6+/t28-/m0/s1
• InChIKey: SZOYCGBKDUOOEQ-QGNAOPSZSA-N
• XLogP: 4.87
• TPSA: 92.99 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.61
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-nitrophenyl)-N-prop-2-enylprop-2-enamide?

The IUPAC name of (E)-N-[2-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-nitrophenyl)-N-prop-2-enylprop-2-enamide (CID 92516185) is (E)-N-[2-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-nitrophenyl)-N-prop-2-enylprop-2-enamide.

What is the SMILES notation for (E)-N-[2-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-nitrophenyl)-N-prop-2-enylprop-2-enamide?

The canonical SMILES for (E)-N-[2-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-nitrophenyl)-N-prop-2-enylprop-2-enamide is C=CCN(CC(=O)N1CCc2sccc2[C@@H]1c1ccc(OC)cc1)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (E)-N-[2-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-nitrophenyl)-N-prop-2-enylprop-2-enamide?

The InChIKey is SZOYCGBKDUOOEQ-QGNAOPSZSA-N. The full InChI is InChI=1S/C28H27N3O5S/c1-3-16-29(26(32)13-6-20-4-9-22(10-5-20)31(34)35)19-27(33)30-17-14-25-24(15-18-37-25)28(30)21-7-11-23(36-2)12-8-21/h3-13,15,18,28H,1,14,16-17,19H2,2H3/b13-6+/t28-/m0/s1.

What are the key properties of (E)-N-[2-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-nitrophenyl)-N-prop-2-enylprop-2-enamide?

(E)-N-[2-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-nitrophenyl)-N-prop-2-enylprop-2-enamide has a molecular weight of 517.61 g/mol, XLogP of 4.87, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[2-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-nitrophenyl)-N-prop-2-enylprop-2-enamide is sourced from PubChem (CID 92516185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).