2-[(R)-(2-methylsulfanylphenyl)-([1,3]thiazolo[5,4-b]pyridin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

C23H21N3O4S3 — CID 140643123

About 2-[(R)-(2-methylsulfanylphenyl)-([1,3]thiazolo[5,4-b]pyridin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

2-[(R)-(2-methylsulfanylphenyl)-([1,3]thiazolo[5,4-b]pyridin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (PubChem CID 140643123) has the molecular formula C23H21N3O4S3 and a molecular weight of 499.64 g/mol. Its IUPAC name is 2-[(R)-(2-methylsulfanylphenyl)-([1,3]thiazolo[5,4-b]pyridin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.

Molecular Properties

• Compound Name: 2-[(R)-(2-methylsulfanylphenyl)-([1,3]thiazolo[5,4-b]pyridin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
• PubChem CID: 140643123
• Molecular Formula: C23H21N3O4S3
• Molecular Weight: 499.64 g/mol
• Exact Mass: 499.07
• IUPAC Name: 2-[(R)-(2-methylsulfanylphenyl)-([1,3]thiazolo[5,4-b]pyridin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
• SMILES: CSc1ccccc1[C@@H](c1nc2cccnc2s1)C1CCOc2cc(S(N)(=O)=O)ccc2O1
• InChI: InChI=1S/C23H21N3O4S3/c1-31-20-7-3-2-5-15(20)21(23-26-16-6-4-11-25-22(16)32-23)18-10-12-29-19-13-14(33(24,27)28)8-9-17(19)30-18/h2-9,11,13,18,21H,10,12H2,1H3,(H2,24,27,28)/t18?,21-/m1/s1
• InChIKey: FFCNEHWUXIDZGE-BDPMCISCSA-N
• XLogP: 4.42
• TPSA: 104.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.64
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(R)-(2-methylsulfanylphenyl)-([1,3]thiazolo[5,4-b]pyridin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?

The IUPAC name of 2-[(R)-(2-methylsulfanylphenyl)-([1,3]thiazolo[5,4-b]pyridin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (CID 140643123) is 2-[(R)-(2-methylsulfanylphenyl)-([1,3]thiazolo[5,4-b]pyridin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.

What is the SMILES notation for 2-[(R)-(2-methylsulfanylphenyl)-([1,3]thiazolo[5,4-b]pyridin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?

The canonical SMILES for 2-[(R)-(2-methylsulfanylphenyl)-([1,3]thiazolo[5,4-b]pyridin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is CSc1ccccc1[C@@H](c1nc2cccnc2s1)C1CCOc2cc(S(N)(=O)=O)ccc2O1.

What is the InChIKey of 2-[(R)-(2-methylsulfanylphenyl)-([1,3]thiazolo[5,4-b]pyridin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?

The InChIKey is FFCNEHWUXIDZGE-BDPMCISCSA-N. The full InChI is InChI=1S/C23H21N3O4S3/c1-31-20-7-3-2-5-15(20)21(23-26-16-6-4-11-25-22(16)32-23)18-10-12-29-19-13-14(33(24,27)28)8-9-17(19)30-18/h2-9,11,13,18,21H,10,12H2,1H3,(H2,24,27,28)/t18?,21-/m1/s1.

What are the key properties of 2-[(R)-(2-methylsulfanylphenyl)-([1,3]thiazolo[5,4-b]pyridin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?

2-[(R)-(2-methylsulfanylphenyl)-([1,3]thiazolo[5,4-b]pyridin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide has a molecular weight of 499.64 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(R)-(2-methylsulfanylphenyl)-([1,3]thiazolo[5,4-b]pyridin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is sourced from PubChem (CID 140643123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).