4-[4-(1,3-benzodioxol-5-ylmethylamino)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]butanoic acid;hydrochloride

C22H20ClN3O4S — CID 172761752

About 4-[4-(1,3-benzodioxol-5-ylmethylamino)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]butanoic acid;hydrochloride

4-[4-(1,3-benzodioxol-5-ylmethylamino)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]butanoic acid;hydrochloride (PubChem CID 172761752) has the molecular formula C22H20ClN3O4S and a molecular weight of 457.94 g/mol. Its IUPAC name is 4-[4-(1,3-benzodioxol-5-ylmethylamino)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]butanoic acid;hydrochloride.

Molecular Properties

• Compound Name: 4-[4-(1,3-benzodioxol-5-ylmethylamino)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]butanoic acid;hydrochloride
• PubChem CID: 172761752
• Molecular Formula: C22H20ClN3O4S
• Molecular Weight: 457.94 g/mol
• Exact Mass: 457.09
• IUPAC Name: 4-[4-(1,3-benzodioxol-5-ylmethylamino)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]butanoic acid;hydrochloride
• SMILES: Cl.O=C(O)CCCc1nc(NCc2ccc3c(c2)OCO3)c2c(n1)sc1ccccc12
• InChI: InChI=1S/C22H19N3O4S.ClH/c26-19(27)7-3-6-18-24-21(20-14-4-1-2-5-17(14)30-22(20)25-18)23-11-13-8-9-15-16(10-13)29-12-28-15;/h1-2,4-5,8-10H,3,6-7,11-12H2,(H,26,27)(H,23,24,25);1H
• InChIKey: LTXJSPTUCSVQFJ-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 93.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.94
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzodioxol-5-ylmethylamino)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]butanoic acid;hydrochloride?

The IUPAC name of 4-[4-(1,3-benzodioxol-5-ylmethylamino)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]butanoic acid;hydrochloride (CID 172761752) is 4-[4-(1,3-benzodioxol-5-ylmethylamino)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]butanoic acid;hydrochloride.

What is the SMILES notation for 4-[4-(1,3-benzodioxol-5-ylmethylamino)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]butanoic acid;hydrochloride?

The canonical SMILES for 4-[4-(1,3-benzodioxol-5-ylmethylamino)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]butanoic acid;hydrochloride is Cl.O=C(O)CCCc1nc(NCc2ccc3c(c2)OCO3)c2c(n1)sc1ccccc12.

What is the InChIKey of 4-[4-(1,3-benzodioxol-5-ylmethylamino)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]butanoic acid;hydrochloride?

The InChIKey is LTXJSPTUCSVQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4S.ClH/c26-19(27)7-3-6-18-24-21(20-14-4-1-2-5-17(14)30-22(20)25-18)23-11-13-8-9-15-16(10-13)29-12-28-15;/h1-2,4-5,8-10H,3,6-7,11-12H2,(H,26,27)(H,23,24,25);1H.

What are the key properties of 4-[4-(1,3-benzodioxol-5-ylmethylamino)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]butanoic acid;hydrochloride?

4-[4-(1,3-benzodioxol-5-ylmethylamino)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]butanoic acid;hydrochloride has a molecular weight of 457.94 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(1,3-benzodioxol-5-ylmethylamino)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]butanoic acid;hydrochloride is sourced from PubChem (CID 172761752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).