N-[3-(1,3-benzothiazol-2-yl)-6-hydroxythieno[2,3-c]pyridin-6-ium-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)thieno[2,3-c]pyridin-2-yl]acetamide;methane

C34H31N6O3S4+ — CID 160873001

About N-[3-(1,3-benzothiazol-2-yl)-6-hydroxythieno[2,3-c]pyridin-6-ium-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)thieno[2,3-c]pyridin-2-yl]acetamide;methane

N-[3-(1,3-benzothiazol-2-yl)-6-hydroxythieno[2,3-c]pyridin-6-ium-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)thieno[2,3-c]pyridin-2-yl]acetamide;methane (PubChem CID 160873001) has the molecular formula C34H31N6O3S4+ and a molecular weight of 699.93 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-6-hydroxythieno[2,3-c]pyridin-6-ium-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)thieno[2,3-c]pyridin-2-yl]acetamide;methane.

Molecular Properties

• Compound Name: N-[3-(1,3-benzothiazol-2-yl)-6-hydroxythieno[2,3-c]pyridin-6-ium-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)thieno[2,3-c]pyridin-2-yl]acetamide;methane
• PubChem CID: 160873001
• Molecular Formula: C34H31N6O3S4+
• Molecular Weight: 699.93 g/mol
• Exact Mass: 699.13
• IUPAC Name: N-[3-(1,3-benzothiazol-2-yl)-6-hydroxythieno[2,3-c]pyridin-6-ium-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)thieno[2,3-c]pyridin-2-yl]acetamide;methane
• SMILES: C.C.CC(=O)Nc1sc2c[n+](O)ccc2c1-c1nc2ccccc2s1.CC(=O)Nc1sc2cnccc2c1-c1nc2ccccc2s1
• InChI: InChI=1S/C16H11N3O2S2.C16H11N3OS2.2CH4/c1-9(20)17-15-14(10-6-7-19(21)8-13(10)23-15)16-18-11-4-2-3-5-12(11)22-16;1-9(20)18-15-14(10-6-7-17-8-13(10)22-15)16-19-11-4-2-3-5-12(11)21-16;;/h2-8,21H,1H3;2-8H,1H3,(H,18,20);2*1H4/p+1
• InChIKey: SLZVHEQNBULHCG-UHFFFAOYSA-O
• XLogP: 9.46
• TPSA: 120.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.93
LogP ≤ 5	9.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-hydroxythieno[2,3-c]pyridin-6-ium-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)thieno[2,3-c]pyridin-2-yl]acetamide;methane?

The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-hydroxythieno[2,3-c]pyridin-6-ium-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)thieno[2,3-c]pyridin-2-yl]acetamide;methane (CID 160873001) is N-[3-(1,3-benzothiazol-2-yl)-6-hydroxythieno[2,3-c]pyridin-6-ium-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)thieno[2,3-c]pyridin-2-yl]acetamide;methane.

What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-6-hydroxythieno[2,3-c]pyridin-6-ium-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)thieno[2,3-c]pyridin-2-yl]acetamide;methane?

The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-6-hydroxythieno[2,3-c]pyridin-6-ium-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)thieno[2,3-c]pyridin-2-yl]acetamide;methane is C.C.CC(=O)Nc1sc2c[n+](O)ccc2c1-c1nc2ccccc2s1.CC(=O)Nc1sc2cnccc2c1-c1nc2ccccc2s1.

What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-6-hydroxythieno[2,3-c]pyridin-6-ium-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)thieno[2,3-c]pyridin-2-yl]acetamide;methane?

The InChIKey is SLZVHEQNBULHCG-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H11N3O2S2.C16H11N3OS2.2CH4/c1-9(20)17-15-14(10-6-7-19(21)8-13(10)23-15)16-18-11-4-2-3-5-12(11)22-16;1-9(20)18-15-14(10-6-7-17-8-13(10)22-15)16-19-11-4-2-3-5-12(11)21-16;;/h2-8,21H,1H3;2-8H,1H3,(H,18,20);2*1H4/p+1.

What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-6-hydroxythieno[2,3-c]pyridin-6-ium-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)thieno[2,3-c]pyridin-2-yl]acetamide;methane?

N-[3-(1,3-benzothiazol-2-yl)-6-hydroxythieno[2,3-c]pyridin-6-ium-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)thieno[2,3-c]pyridin-2-yl]acetamide;methane has a molecular weight of 699.93 g/mol, XLogP of 9.46, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1,3-benzothiazol-2-yl)-6-hydroxythieno[2,3-c]pyridin-6-ium-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)thieno[2,3-c]pyridin-2-yl]acetamide;methane is sourced from PubChem (CID 160873001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).