N-[(S)-(2-methylsulfanylphenyl)-thieno[2,3-b]pyridin-2-ylmethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

C24H22N2O4S3 — CID 90193243

About N-[(S)-(2-methylsulfanylphenyl)-thieno[2,3-b]pyridin-2-ylmethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

N-[(S)-(2-methylsulfanylphenyl)-thieno[2,3-b]pyridin-2-ylmethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (PubChem CID 90193243) has the molecular formula C24H22N2O4S3 and a molecular weight of 498.65 g/mol. Its IUPAC name is N-[(S)-(2-methylsulfanylphenyl)-thieno[2,3-b]pyridin-2-ylmethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.

Molecular Properties

• Compound Name: N-[(S)-(2-methylsulfanylphenyl)-thieno[2,3-b]pyridin-2-ylmethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
• PubChem CID: 90193243
• Molecular Formula: C24H22N2O4S3
• Molecular Weight: 498.65 g/mol
• Exact Mass: 498.07
• IUPAC Name: N-[(S)-(2-methylsulfanylphenyl)-thieno[2,3-b]pyridin-2-ylmethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
• SMILES: CSc1ccccc1[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)c1cc2cccnc2s1
• InChI: InChI=1S/C24H22N2O4S3/c1-31-21-8-3-2-7-18(21)23(22-14-16-6-4-11-25-24(16)32-22)26-33(27,28)17-9-10-19-20(15-17)30-13-5-12-29-19/h2-4,6-11,14-15,23,26H,5,12-13H2,1H3/t23-/m0/s1
• InChIKey: YGWKYBPKJWWMPF-QHCPKHFHSA-N
• XLogP: 5.25
• TPSA: 77.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.65
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(2-methylsulfanylphenyl)-thieno[2,3-b]pyridin-2-ylmethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?

The IUPAC name of N-[(S)-(2-methylsulfanylphenyl)-thieno[2,3-b]pyridin-2-ylmethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (CID 90193243) is N-[(S)-(2-methylsulfanylphenyl)-thieno[2,3-b]pyridin-2-ylmethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.

What is the SMILES notation for N-[(S)-(2-methylsulfanylphenyl)-thieno[2,3-b]pyridin-2-ylmethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?

The canonical SMILES for N-[(S)-(2-methylsulfanylphenyl)-thieno[2,3-b]pyridin-2-ylmethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is CSc1ccccc1[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)c1cc2cccnc2s1.

What is the InChIKey of N-[(S)-(2-methylsulfanylphenyl)-thieno[2,3-b]pyridin-2-ylmethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?

The InChIKey is YGWKYBPKJWWMPF-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H22N2O4S3/c1-31-21-8-3-2-7-18(21)23(22-14-16-6-4-11-25-24(16)32-22)26-33(27,28)17-9-10-19-20(15-17)30-13-5-12-29-19/h2-4,6-11,14-15,23,26H,5,12-13H2,1H3/t23-/m0/s1.

What are the key properties of N-[(S)-(2-methylsulfanylphenyl)-thieno[2,3-b]pyridin-2-ylmethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?

N-[(S)-(2-methylsulfanylphenyl)-thieno[2,3-b]pyridin-2-ylmethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide has a molecular weight of 498.65 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-(2-methylsulfanylphenyl)-thieno[2,3-b]pyridin-2-ylmethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is sourced from PubChem (CID 90193243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).