4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(morpholine-4-carbonyl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide

C31H36N4O5S2 — CID 23991412

About 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(morpholine-4-carbonyl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide

4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(morpholine-4-carbonyl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide (PubChem CID 23991412) has the molecular formula C31H36N4O5S2 and a molecular weight of 608.79 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(morpholine-4-carbonyl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(morpholine-4-carbonyl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide
• PubChem CID: 23991412
• Molecular Formula: C31H36N4O5S2
• Molecular Weight: 608.79 g/mol
• Exact Mass: 608.21
• IUPAC Name: 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(morpholine-4-carbonyl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide
• SMILES: CCCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)c2C(=O)N2CCOCC2)C1
• InChI: InChI=1S/C31H36N4O5S2/c1-2-13-33-14-12-26-27(21-33)41-30(28(26)31(37)34-16-18-40-19-17-34)32-29(36)23-7-9-25(10-8-23)42(38,39)35-15-11-22-5-3-4-6-24(22)20-35/h3-10H,2,11-21H2,1H3,(H,32,36)
• InChIKey: LGECEVYAFMDTDU-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 99.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.79
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(morpholine-4-carbonyl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide (CID 23991412) is 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(morpholine-4-carbonyl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide.

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

The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(morpholine-4-carbonyl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide is CCCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)c2C(=O)N2CCOCC2)C1.

What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(morpholine-4-carbonyl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide?

The InChIKey is LGECEVYAFMDTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O5S2/c1-2-13-33-14-12-26-27(21-33)41-30(28(26)31(37)34-16-18-40-19-17-34)32-29(36)23-7-9-25(10-8-23)42(38,39)35-15-11-22-5-3-4-6-24(22)20-35/h3-10H,2,11-21H2,1H3,(H,32,36).

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

4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(morpholine-4-carbonyl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide has a molecular weight of 608.79 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(morpholine-4-carbonyl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide is sourced from PubChem (CID 23991412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).