ethyl 3-(1,3-benzothiazol-2-yl)-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C26H22N4O5S2 — CID 6183369

About ethyl 3-(1,3-benzothiazol-2-yl)-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

ethyl 3-(1,3-benzothiazol-2-yl)-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 6183369) has the molecular formula C26H22N4O5S2 and a molecular weight of 534.62 g/mol. Its IUPAC name is ethyl 3-(1,3-benzothiazol-2-yl)-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-(1,3-benzothiazol-2-yl)-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 6183369
• Molecular Formula: C26H22N4O5S2
• Molecular Weight: 534.62 g/mol
• Exact Mass: 534.10
• IUPAC Name: ethyl 3-(1,3-benzothiazol-2-yl)-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: CCOC(=O)N1CCc2c(sc(NC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)c2-c2nc3ccccc3s2)C1
• InChI: InChI=1S/C26H22N4O5S2/c1-2-35-26(32)29-14-13-18-21(15-29)37-25(23(18)24-27-19-5-3-4-6-20(19)36-24)28-22(31)12-9-16-7-10-17(11-8-16)30(33)34/h3-12H,2,13-15H2,1H3,(H,28,31)/b12-9+
• InChIKey: QYJTUBSSKPORBH-FMIVXFBMSA-N
• XLogP: 6.10
• TPSA: 114.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.62
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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 ethyl 3-(1,3-benzothiazol-2-yl)-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The IUPAC name of ethyl 3-(1,3-benzothiazol-2-yl)-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 6183369) is ethyl 3-(1,3-benzothiazol-2-yl)-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

What is the SMILES notation for ethyl 3-(1,3-benzothiazol-2-yl)-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The canonical SMILES for ethyl 3-(1,3-benzothiazol-2-yl)-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCOC(=O)N1CCc2c(sc(NC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)c2-c2nc3ccccc3s2)C1.

What is the InChIKey of ethyl 3-(1,3-benzothiazol-2-yl)-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The InChIKey is QYJTUBSSKPORBH-FMIVXFBMSA-N. The full InChI is InChI=1S/C26H22N4O5S2/c1-2-35-26(32)29-14-13-18-21(15-29)37-25(23(18)24-27-19-5-3-4-6-20(19)36-24)28-22(31)12-9-16-7-10-17(11-8-16)30(33)34/h3-12H,2,13-15H2,1H3,(H,28,31)/b12-9+.

What are the key properties of ethyl 3-(1,3-benzothiazol-2-yl)-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

ethyl 3-(1,3-benzothiazol-2-yl)-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 534.62 g/mol, XLogP of 6.10, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-(1,3-benzothiazol-2-yl)-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 6183369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).