(Z)-N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylprop-2-enamide

C24H21N3OS2 — CID 27421574

About (Z)-N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylprop-2-enamide

(Z)-N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylprop-2-enamide (PubChem CID 27421574) has the molecular formula C24H21N3OS2 and a molecular weight of 431.59 g/mol. Its IUPAC name is (Z)-N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylprop-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylprop-2-enamide
• PubChem CID: 27421574
• Molecular Formula: C24H21N3OS2
• Molecular Weight: 431.59 g/mol
• Exact Mass: 431.11
• IUPAC Name: (Z)-N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylprop-2-enamide
• SMILES: CN1CCc2c(sc(NC(=O)/C=C\c3ccccc3)c2-c2nc3ccccc3s2)C1
• InChI: InChI=1S/C24H21N3OS2/c1-27-14-13-17-20(15-27)30-24(26-21(28)12-11-16-7-3-2-4-8-16)22(17)23-25-18-9-5-6-10-19(18)29-23/h2-12H,13-15H2,1H3,(H,26,28)/b12-11-
• InChIKey: AUXOJWMVQCEMQD-QXMHVHEDSA-N
• XLogP: 5.66
• TPSA: 45.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.59
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylprop-2-enamide?

The IUPAC name of (Z)-N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylprop-2-enamide (CID 27421574) is (Z)-N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylprop-2-enamide.

What is the SMILES notation for (Z)-N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylprop-2-enamide?

The canonical SMILES for (Z)-N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylprop-2-enamide is CN1CCc2c(sc(NC(=O)/C=C\c3ccccc3)c2-c2nc3ccccc3s2)C1.

What is the InChIKey of (Z)-N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylprop-2-enamide?

The InChIKey is AUXOJWMVQCEMQD-QXMHVHEDSA-N. The full InChI is InChI=1S/C24H21N3OS2/c1-27-14-13-17-20(15-27)30-24(26-21(28)12-11-16-7-3-2-4-8-16)22(17)23-25-18-9-5-6-10-19(18)29-23/h2-12H,13-15H2,1H3,(H,26,28)/b12-11-.

What are the key properties of (Z)-N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylprop-2-enamide?

(Z)-N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylprop-2-enamide has a molecular weight of 431.59 g/mol, XLogP of 5.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylprop-2-enamide is sourced from PubChem (CID 27421574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).