7-methyl-2-[1-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C23H29N3O2S2 — CID 78807646

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

7-methyl-2-[1-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 78807646) has the molecular formula C23H29N3O2S2 and a molecular weight of 443.64 g/mol. Its IUPAC name is 7-methyl-2-[1-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 7-methyl-2-[1-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 78807646
• Molecular Formula: C23H29N3O2S2
• Molecular Weight: 443.64 g/mol
• Exact Mass: 443.17
• IUPAC Name: 7-methyl-2-[1-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: CC1CCc2c(sc3nc(C(C)N(Cc4cccs4)CC4CCCO4)[nH]c(=O)c23)C1
• InChI: InChI=1S/C23H29N3O2S2/c1-14-7-8-18-19(11-14)30-23-20(18)22(27)24-21(25-23)15(2)26(12-16-5-3-9-28-16)13-17-6-4-10-29-17/h4,6,10,14-16H,3,5,7-9,11-13H2,1-2H3,(H,24,25,27)
• InChIKey: NBEZJJJQWPKWHT-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 58.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.64
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 7-methyl-2-[1-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 78807646) is 7-methyl-2-[1-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

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

The canonical SMILES for 7-methyl-2-[1-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CC1CCc2c(sc3nc(C(C)N(Cc4cccs4)CC4CCCO4)[nH]c(=O)c23)C1.

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

The InChIKey is NBEZJJJQWPKWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2S2/c1-14-7-8-18-19(11-14)30-23-20(18)22(27)24-21(25-23)15(2)26(12-16-5-3-9-28-16)13-17-6-4-10-29-17/h4,6,10,14-16H,3,5,7-9,11-13H2,1-2H3,(H,24,25,27).

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

7-methyl-2-[1-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 443.64 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methyl-2-[1-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 78807646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).