(7R)-7-methyl-2-[(1R)-1-[methyl-[(5-methylfuran-2-yl)methyl]amino]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C20H25N3O2S — CID 41103213

About (7R)-7-methyl-2-[(1R)-1-[methyl-[(5-methylfuran-2-yl)methyl]amino]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

(7R)-7-methyl-2-[(1R)-1-[methyl-[(5-methylfuran-2-yl)methyl]amino]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 41103213) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is (7R)-7-methyl-2-[(1R)-1-[methyl-[(5-methylfuran-2-yl)methyl]amino]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: (7R)-7-methyl-2-[(1R)-1-[methyl-[(5-methylfuran-2-yl)methyl]amino]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 41103213
• Molecular Formula: C20H25N3O2S
• Molecular Weight: 371.51 g/mol
• Exact Mass: 371.17
• IUPAC Name: (7R)-7-methyl-2-[(1R)-1-[methyl-[(5-methylfuran-2-yl)methyl]amino]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: Cc1ccc(CN(C)[C@H](C)c2nc3sc4c(c3c(=O)[nH]2)CC[C@@H](C)C4)o1
• InChI: InChI=1S/C20H25N3O2S/c1-11-5-8-15-16(9-11)26-20-17(15)19(24)21-18(22-20)13(3)23(4)10-14-7-6-12(2)25-14/h6-7,11,13H,5,8-10H2,1-4H3,(H,21,22,24)/t11-,13-/m1/s1
• InChIKey: QQXPWKDOJPVIDM-DGCLKSJQSA-N
• XLogP: 4.20
• TPSA: 62.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.51
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (7R)-7-methyl-2-[(1R)-1-[methyl-[(5-methylfuran-2-yl)methyl]amino]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 41103213) is (7R)-7-methyl-2-[(1R)-1-[methyl-[(5-methylfuran-2-yl)methyl]amino]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

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

The canonical SMILES for (7R)-7-methyl-2-[(1R)-1-[methyl-[(5-methylfuran-2-yl)methyl]amino]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is Cc1ccc(CN(C)[C@H](C)c2nc3sc4c(c3c(=O)[nH]2)CC[C@@H](C)C4)o1.

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

The InChIKey is QQXPWKDOJPVIDM-DGCLKSJQSA-N. The full InChI is InChI=1S/C20H25N3O2S/c1-11-5-8-15-16(9-11)26-20-17(15)19(24)21-18(22-20)13(3)23(4)10-14-7-6-12(2)25-14/h6-7,11,13H,5,8-10H2,1-4H3,(H,21,22,24)/t11-,13-/m1/s1.

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

(7R)-7-methyl-2-[(1R)-1-[methyl-[(5-methylfuran-2-yl)methyl]amino]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 371.51 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-7-methyl-2-[(1R)-1-[methyl-[(5-methylfuran-2-yl)methyl]amino]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 41103213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).