[(1S)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] pentanoate

C18H24N2O3S — CID 7766123

About [(1S)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] pentanoate

[(1S)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] pentanoate (PubChem CID 7766123) has the molecular formula C18H24N2O3S and a molecular weight of 348.47 g/mol. Its IUPAC name is [(1S)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] pentanoate.

Molecular Properties

• Compound Name: [(1S)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] pentanoate
• PubChem CID: 7766123
• Molecular Formula: C18H24N2O3S
• Molecular Weight: 348.47 g/mol
• Exact Mass: 348.15
• IUPAC Name: [(1S)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] pentanoate
• SMILES: CCCCC(=O)O[C@@H](C)c1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C)C3
• InChI: InChI=1S/C18H24N2O3S/c1-4-5-6-14(21)23-11(3)16-19-17(22)15-12-8-7-10(2)9-13(12)24-18(15)20-16/h10-11H,4-9H2,1-3H3,(H,19,20,22)/t10-,11-/m0/s1
• InChIKey: RWBMTLJHAUPVEQ-QWRGUYRKSA-N
• XLogP: 3.90
• TPSA: 72.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	348.47
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [(1S)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] pentanoate (CID 7766123) is [(1S)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] pentanoate.

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

The canonical SMILES for [(1S)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] pentanoate is CCCCC(=O)O[C@@H](C)c1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C)C3.

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

The InChIKey is RWBMTLJHAUPVEQ-QWRGUYRKSA-N. The full InChI is InChI=1S/C18H24N2O3S/c1-4-5-6-14(21)23-11(3)16-19-17(22)15-12-8-7-10(2)9-13(12)24-18(15)20-16/h10-11H,4-9H2,1-3H3,(H,19,20,22)/t10-,11-/m0/s1.

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

[(1S)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] pentanoate has a molecular weight of 348.47 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] pentanoate is sourced from PubChem (CID 7766123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).