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

C29H24N4O3S2 — CID 43950677

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

N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-methyl-3-nitrobenzamide (PubChem CID 43950677) has the molecular formula C29H24N4O3S2 and a molecular weight of 540.67 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-methyl-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-methyl-3-nitrobenzamide
• PubChem CID: 43950677
• Molecular Formula: C29H24N4O3S2
• Molecular Weight: 540.67 g/mol
• Exact Mass: 540.13
• IUPAC Name: N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-methyl-3-nitrobenzamide
• SMILES: Cc1c(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCN(Cc2ccccc2)C3)cccc1[N+](=O)[O-]
• InChI: InChI=1S/C29H24N4O3S2/c1-18-20(10-7-12-23(18)33(35)36)27(34)31-29-26(28-30-22-11-5-6-13-24(22)37-28)21-14-15-32(17-25(21)38-29)16-19-8-3-2-4-9-19/h2-13H,14-17H2,1H3,(H,31,34)
• InChIKey: CCOYLFZUMBYVDP-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 88.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.67
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-methyl-3-nitrobenzamide?

The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-methyl-3-nitrobenzamide (CID 43950677) is N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-methyl-3-nitrobenzamide.

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

The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-methyl-3-nitrobenzamide is Cc1c(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCN(Cc2ccccc2)C3)cccc1[N+](=O)[O-].

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

The InChIKey is CCOYLFZUMBYVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O3S2/c1-18-20(10-7-12-23(18)33(35)36)27(34)31-29-26(28-30-22-11-5-6-13-24(22)37-28)21-14-15-32(17-25(21)38-29)16-19-8-3-2-4-9-19/h2-13H,14-17H2,1H3,(H,31,34).

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

N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-methyl-3-nitrobenzamide has a molecular weight of 540.67 g/mol, XLogP of 7.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 43950677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).