N-[(7-chlorothieno[2,3-c]pyridin-2-yl)-phenylmethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

C23H19ClN2O4S2 — CID 86720595

About N-[(7-chlorothieno[2,3-c]pyridin-2-yl)-phenylmethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

N-[(7-chlorothieno[2,3-c]pyridin-2-yl)-phenylmethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (PubChem CID 86720595) has the molecular formula C23H19ClN2O4S2 and a molecular weight of 487.00 g/mol. Its IUPAC name is N-[(7-chlorothieno[2,3-c]pyridin-2-yl)-phenylmethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.

Molecular Properties

• Compound Name: N-[(7-chlorothieno[2,3-c]pyridin-2-yl)-phenylmethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
• PubChem CID: 86720595
• Molecular Formula: C23H19ClN2O4S2
• Molecular Weight: 487.00 g/mol
• Exact Mass: 486.05
• IUPAC Name: N-[(7-chlorothieno[2,3-c]pyridin-2-yl)-phenylmethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
• SMILES: O=S(=O)(NC(c1ccccc1)c1cc2ccnc(Cl)c2s1)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C23H19ClN2O4S2/c24-23-22-16(9-10-25-23)13-20(31-22)21(15-5-2-1-3-6-15)26-32(27,28)17-7-8-18-19(14-17)30-12-4-11-29-18/h1-3,5-10,13-14,21,26H,4,11-12H2
• InChIKey: AKGGYOISENJYFS-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 77.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.00
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(7-chlorothieno[2,3-c]pyridin-2-yl)-phenylmethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?

The IUPAC name of N-[(7-chlorothieno[2,3-c]pyridin-2-yl)-phenylmethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (CID 86720595) is N-[(7-chlorothieno[2,3-c]pyridin-2-yl)-phenylmethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.

What is the SMILES notation for N-[(7-chlorothieno[2,3-c]pyridin-2-yl)-phenylmethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?

The canonical SMILES for N-[(7-chlorothieno[2,3-c]pyridin-2-yl)-phenylmethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is O=S(=O)(NC(c1ccccc1)c1cc2ccnc(Cl)c2s1)c1ccc2c(c1)OCCCO2.

What is the InChIKey of N-[(7-chlorothieno[2,3-c]pyridin-2-yl)-phenylmethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?

The InChIKey is AKGGYOISENJYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O4S2/c24-23-22-16(9-10-25-23)13-20(31-22)21(15-5-2-1-3-6-15)26-32(27,28)17-7-8-18-19(14-17)30-12-4-11-29-18/h1-3,5-10,13-14,21,26H,4,11-12H2.

What are the key properties of N-[(7-chlorothieno[2,3-c]pyridin-2-yl)-phenylmethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?

N-[(7-chlorothieno[2,3-c]pyridin-2-yl)-phenylmethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide has a molecular weight of 487.00 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(7-chlorothieno[2,3-c]pyridin-2-yl)-phenylmethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is sourced from PubChem (CID 86720595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).