3-[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-[(2-methoxyphenyl)methyl]propanamide

C25H31N3O3S — CID 92719503

About 3-[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-[(2-methoxyphenyl)methyl]propanamide

3-[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-[(2-methoxyphenyl)methyl]propanamide (PubChem CID 92719503) has the molecular formula C25H31N3O3S and a molecular weight of 453.61 g/mol. Its IUPAC name is 3-[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-[(2-methoxyphenyl)methyl]propanamide.

Molecular Properties

• Compound Name: 3-[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-[(2-methoxyphenyl)methyl]propanamide
• PubChem CID: 92719503
• Molecular Formula: C25H31N3O3S
• Molecular Weight: 453.61 g/mol
• Exact Mass: 453.21
• IUPAC Name: 3-[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-[(2-methoxyphenyl)methyl]propanamide
• SMILES: COc1ccccc1CNC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C(C)(C)C)C3
• InChI: InChI=1S/C25H31N3O3S/c1-25(2,3)16-9-10-17-19(13-16)32-24-22(17)23(30)27-20(28-24)11-12-21(29)26-14-15-7-5-6-8-18(15)31-4/h5-8,16H,9-14H2,1-4H3,(H,26,29)(H,27,28,30)/t16-/m1/s1
• InChIKey: PAMMTOZJAUSFLB-MRXNPFEDSA-N
• XLogP: 4.39
• TPSA: 84.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.61
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-[(2-methoxyphenyl)methyl]propanamide?

The IUPAC name of 3-[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-[(2-methoxyphenyl)methyl]propanamide (CID 92719503) is 3-[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-[(2-methoxyphenyl)methyl]propanamide.

What is the SMILES notation for 3-[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-[(2-methoxyphenyl)methyl]propanamide?

The canonical SMILES for 3-[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-[(2-methoxyphenyl)methyl]propanamide is COc1ccccc1CNC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C(C)(C)C)C3.

What is the InChIKey of 3-[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-[(2-methoxyphenyl)methyl]propanamide?

The InChIKey is PAMMTOZJAUSFLB-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H31N3O3S/c1-25(2,3)16-9-10-17-19(13-16)32-24-22(17)23(30)27-20(28-24)11-12-21(29)26-14-15-7-5-6-8-18(15)31-4/h5-8,16H,9-14H2,1-4H3,(H,26,29)(H,27,28,30)/t16-/m1/s1.

What are the key properties of 3-[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-[(2-methoxyphenyl)methyl]propanamide?

3-[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-[(2-methoxyphenyl)methyl]propanamide has a molecular weight of 453.61 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-[(2-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 92719503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).