[4-[1-benzylsulfonyl-5-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]-imino-methyl-oxo-λ6-sulfane

C31H30N4O3S2 — CID 175297780

About [4-[1-benzylsulfonyl-5-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]-imino-methyl-oxo-λ6-sulfane

[4-[1-benzylsulfonyl-5-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]-imino-methyl-oxo-λ6-sulfane (PubChem CID 175297780) has the molecular formula C31H30N4O3S2 and a molecular weight of 570.74 g/mol. Its IUPAC name is [4-[1-benzylsulfonyl-5-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]-imino-methyl-oxo-λ6-sulfane.

Molecular Properties

• Compound Name: [4-[1-benzylsulfonyl-5-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]-imino-methyl-oxo-λ6-sulfane
• PubChem CID: 175297780
• Molecular Formula: C31H30N4O3S2
• Molecular Weight: 570.74 g/mol
• Exact Mass: 570.18
• IUPAC Name: [4-[1-benzylsulfonyl-5-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]-imino-methyl-oxo-λ6-sulfane
• SMILES: [H]N=S(C)(=O)c1ccc(-c2cn(S(=O)(=O)Cc3ccccc3)c3ncc(-c4ccc5c(c4)CN(C)CC5)cc23)cc1
• InChI: InChI=1S/C31H30N4O3S2/c1-34-15-14-23-8-9-25(16-27(23)19-34)26-17-29-30(24-10-12-28(13-11-24)39(2,32)36)20-35(31(29)33-18-26)40(37,38)21-22-6-4-3-5-7-22/h3-13,16-18,20,32H,14-15,19,21H2,1-2H3
• InChIKey: ICSOHKRGSHPNKC-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 96.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.74
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-[1-benzylsulfonyl-5-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]-imino-methyl-oxo-λ6-sulfane?

The IUPAC name of [4-[1-benzylsulfonyl-5-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]-imino-methyl-oxo-λ6-sulfane (CID 175297780) is [4-[1-benzylsulfonyl-5-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]-imino-methyl-oxo-λ6-sulfane.

What is the SMILES notation for [4-[1-benzylsulfonyl-5-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]-imino-methyl-oxo-λ6-sulfane?

The canonical SMILES for [4-[1-benzylsulfonyl-5-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]-imino-methyl-oxo-λ6-sulfane is [H]N=S(C)(=O)c1ccc(-c2cn(S(=O)(=O)Cc3ccccc3)c3ncc(-c4ccc5c(c4)CN(C)CC5)cc23)cc1.

What is the InChIKey of [4-[1-benzylsulfonyl-5-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]-imino-methyl-oxo-λ6-sulfane?

The InChIKey is ICSOHKRGSHPNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O3S2/c1-34-15-14-23-8-9-25(16-27(23)19-34)26-17-29-30(24-10-12-28(13-11-24)39(2,32)36)20-35(31(29)33-18-26)40(37,38)21-22-6-4-3-5-7-22/h3-13,16-18,20,32H,14-15,19,21H2,1-2H3.

What are the key properties of [4-[1-benzylsulfonyl-5-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]-imino-methyl-oxo-λ6-sulfane?

[4-[1-benzylsulfonyl-5-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]-imino-methyl-oxo-λ6-sulfane has a molecular weight of 570.74 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1-benzylsulfonyl-5-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]-imino-methyl-oxo-λ6-sulfane is sourced from PubChem (CID 175297780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).