[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophen-2-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone

C21H20N2O3S3 — CID 30664840

About [3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophen-2-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone

[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophen-2-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone (PubChem CID 30664840) has the molecular formula C21H20N2O3S3 and a molecular weight of 444.60 g/mol. Its IUPAC name is [3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophen-2-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone.

Molecular Properties

• Compound Name: [3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophen-2-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
• PubChem CID: 30664840
• Molecular Formula: C21H20N2O3S3
• Molecular Weight: 444.60 g/mol
• Exact Mass: 444.06
• IUPAC Name: [3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophen-2-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
• SMILES: O=C(c1sccc1S(=O)(=O)N1CCc2ccccc2C1)N1CCc2sccc2C1
• InChI: InChI=1S/C21H20N2O3S3/c24-21(22-9-6-18-17(13-22)7-11-27-18)20-19(8-12-28-20)29(25,26)23-10-5-15-3-1-2-4-16(15)14-23/h1-4,7-8,11-12H,5-6,9-10,13-14H2
• InChIKey: JVXDPYHCIPABCO-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 57.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.60
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophen-2-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone?

The IUPAC name of [3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophen-2-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone (CID 30664840) is [3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophen-2-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone.

What is the SMILES notation for [3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophen-2-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone?

The canonical SMILES for [3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophen-2-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone is O=C(c1sccc1S(=O)(=O)N1CCc2ccccc2C1)N1CCc2sccc2C1.

What is the InChIKey of [3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophen-2-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone?

The InChIKey is JVXDPYHCIPABCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3S3/c24-21(22-9-6-18-17(13-22)7-11-27-18)20-19(8-12-28-20)29(25,26)23-10-5-15-3-1-2-4-16(15)14-23/h1-4,7-8,11-12H,5-6,9-10,13-14H2.

What are the key properties of [3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophen-2-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone?

[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophen-2-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone has a molecular weight of 444.60 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophen-2-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone is sourced from PubChem (CID 30664840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).