(3S,6R)-6-(dimethylamino)-1-(6-methylthieno[2,3-d]pyrimidin-4-yl)azepane-3-carboxylic acid

C16H22N4O2S — CID 169417344

About (3S,6R)-6-(dimethylamino)-1-(6-methylthieno[2,3-d]pyrimidin-4-yl)azepane-3-carboxylic acid

(3S,6R)-6-(dimethylamino)-1-(6-methylthieno[2,3-d]pyrimidin-4-yl)azepane-3-carboxylic acid (PubChem CID 169417344) has the molecular formula C16H22N4O2S and a molecular weight of 334.45 g/mol. Its IUPAC name is (3S,6R)-6-(dimethylamino)-1-(6-methylthieno[2,3-d]pyrimidin-4-yl)azepane-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S,6R)-6-(dimethylamino)-1-(6-methylthieno[2,3-d]pyrimidin-4-yl)azepane-3-carboxylic acid
• PubChem CID: 169417344
• Molecular Formula: C16H22N4O2S
• Molecular Weight: 334.45 g/mol
• Exact Mass: 334.15
• IUPAC Name: (3S,6R)-6-(dimethylamino)-1-(6-methylthieno[2,3-d]pyrimidin-4-yl)azepane-3-carboxylic acid
• SMILES: Cc1cc2c(N3C[C@@H](C(=O)O)CC[C@@H](N(C)C)C3)ncnc2s1
• InChI: InChI=1S/C16H22N4O2S/c1-10-6-13-14(17-9-18-15(13)23-10)20-7-11(16(21)22)4-5-12(8-20)19(2)3/h6,9,11-12H,4-5,7-8H2,1-3H3,(H,21,22)/t11-,12+/m0/s1
• InChIKey: JRDIHALTFIQDHT-NWDGAFQWSA-N
• XLogP: 2.23
• TPSA: 69.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	334.45
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-6-(dimethylamino)-1-(6-methylthieno[2,3-d]pyrimidin-4-yl)azepane-3-carboxylic acid?

The IUPAC name of (3S,6R)-6-(dimethylamino)-1-(6-methylthieno[2,3-d]pyrimidin-4-yl)azepane-3-carboxylic acid (CID 169417344) is (3S,6R)-6-(dimethylamino)-1-(6-methylthieno[2,3-d]pyrimidin-4-yl)azepane-3-carboxylic acid.

What is the SMILES notation for (3S,6R)-6-(dimethylamino)-1-(6-methylthieno[2,3-d]pyrimidin-4-yl)azepane-3-carboxylic acid?

The canonical SMILES for (3S,6R)-6-(dimethylamino)-1-(6-methylthieno[2,3-d]pyrimidin-4-yl)azepane-3-carboxylic acid is Cc1cc2c(N3C[C@@H](C(=O)O)CC[C@@H](N(C)C)C3)ncnc2s1.

What is the InChIKey of (3S,6R)-6-(dimethylamino)-1-(6-methylthieno[2,3-d]pyrimidin-4-yl)azepane-3-carboxylic acid?

The InChIKey is JRDIHALTFIQDHT-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-10-6-13-14(17-9-18-15(13)23-10)20-7-11(16(21)22)4-5-12(8-20)19(2)3/h6,9,11-12H,4-5,7-8H2,1-3H3,(H,21,22)/t11-,12+/m0/s1.

What are the key properties of (3S,6R)-6-(dimethylamino)-1-(6-methylthieno[2,3-d]pyrimidin-4-yl)azepane-3-carboxylic acid?

(3S,6R)-6-(dimethylamino)-1-(6-methylthieno[2,3-d]pyrimidin-4-yl)azepane-3-carboxylic acid has a molecular weight of 334.45 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R)-6-(dimethylamino)-1-(6-methylthieno[2,3-d]pyrimidin-4-yl)azepane-3-carboxylic acid is sourced from PubChem (CID 169417344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).