3-[methyl-[1-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]amino]propanoic acid;hydrochloride

C17H24ClN3O3S — CID 119911682

About 3-[methyl-[1-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]amino]propanoic acid;hydrochloride

3-[methyl-[1-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]amino]propanoic acid;hydrochloride (PubChem CID 119911682) has the molecular formula C17H24ClN3O3S and a molecular weight of 385.92 g/mol. Its IUPAC name is 3-[methyl-[1-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]amino]propanoic acid;hydrochloride.

Molecular Properties

• Compound Name: 3-[methyl-[1-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]amino]propanoic acid;hydrochloride
• PubChem CID: 119911682
• Molecular Formula: C17H24ClN3O3S
• Molecular Weight: 385.92 g/mol
• Exact Mass: 385.12
• IUPAC Name: 3-[methyl-[1-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]amino]propanoic acid;hydrochloride
• SMILES: CC1CCc2c(sc3nc(C(C)N(C)CCC(=O)O)[nH]c(=O)c23)C1.Cl
• InChI: InChI=1S/C17H23N3O3S.ClH/c1-9-4-5-11-12(8-9)24-17-14(11)16(23)18-15(19-17)10(2)20(3)7-6-13(21)22;/h9-10H,4-8H2,1-3H3,(H,21,22)(H,18,19,23);1H
• InChIKey: ROTAHRZUHYUIFV-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 86.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.92
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[1-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]amino]propanoic acid;hydrochloride?

The IUPAC name of 3-[methyl-[1-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]amino]propanoic acid;hydrochloride (CID 119911682) is 3-[methyl-[1-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]amino]propanoic acid;hydrochloride.

What is the SMILES notation for 3-[methyl-[1-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]amino]propanoic acid;hydrochloride?

The canonical SMILES for 3-[methyl-[1-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]amino]propanoic acid;hydrochloride is CC1CCc2c(sc3nc(C(C)N(C)CCC(=O)O)[nH]c(=O)c23)C1.Cl.

What is the InChIKey of 3-[methyl-[1-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]amino]propanoic acid;hydrochloride?

The InChIKey is ROTAHRZUHYUIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S.ClH/c1-9-4-5-11-12(8-9)24-17-14(11)16(23)18-15(19-17)10(2)20(3)7-6-13(21)22;/h9-10H,4-8H2,1-3H3,(H,21,22)(H,18,19,23);1H.

What are the key properties of 3-[methyl-[1-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]amino]propanoic acid;hydrochloride?

3-[methyl-[1-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]amino]propanoic acid;hydrochloride has a molecular weight of 385.92 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[methyl-[1-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]amino]propanoic acid;hydrochloride is sourced from PubChem (CID 119911682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).