(3R)-N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C19H17N3O4S — CID 7163912

About (3R)-N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3R)-N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 7163912) has the molecular formula C19H17N3O4S and a molecular weight of 383.43 g/mol. Its IUPAC name is (3R)-N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 7163912
• Molecular Formula: C19H17N3O4S
• Molecular Weight: 383.43 g/mol
• Exact Mass: 383.09
• IUPAC Name: (3R)-N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: CC(=O)N1CCc2c(sc(NC(=O)[C@H]3COc4ccccc4O3)c2C#N)C1
• InChI: InChI=1S/C19H17N3O4S/c1-11(23)22-7-6-12-13(8-20)19(27-17(12)9-22)21-18(24)16-10-25-14-4-2-3-5-15(14)26-16/h2-5,16H,6-7,9-10H2,1H3,(H,21,24)/t16-/m1/s1
• InChIKey: YTSWFZACSOPJIJ-MRXNPFEDSA-N
• XLogP: 2.30
• TPSA: 91.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.43
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The IUPAC name of (3R)-N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 7163912) is (3R)-N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

What is the SMILES notation for (3R)-N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The canonical SMILES for (3R)-N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CC(=O)N1CCc2c(sc(NC(=O)[C@H]3COc4ccccc4O3)c2C#N)C1.

What is the InChIKey of (3R)-N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The InChIKey is YTSWFZACSOPJIJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H17N3O4S/c1-11(23)22-7-6-12-13(8-20)19(27-17(12)9-22)21-18(24)16-10-25-14-4-2-3-5-15(14)26-16/h2-5,16H,6-7,9-10H2,1H3,(H,21,24)/t16-/m1/s1.

What are the key properties of (3R)-N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

(3R)-N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 383.43 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 7163912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).