methyl 3-[(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoate

C23H26N2O3S — CID 44638645

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

methyl 3-[(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoate (PubChem CID 44638645) has the molecular formula C23H26N2O3S and a molecular weight of 410.54 g/mol. Its IUPAC name is methyl 3-[(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoate
• PubChem CID: 44638645
• Molecular Formula: C23H26N2O3S
• Molecular Weight: 410.54 g/mol
• Exact Mass: 410.17
• IUPAC Name: methyl 3-[(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoate
• SMILES: COC(=O)c1cccc(Cn2cnc3sc4c(c3c2=O)CCC(C(C)(C)C)C4)c1
• InChI: InChI=1S/C23H26N2O3S/c1-23(2,3)16-8-9-17-18(11-16)29-20-19(17)21(26)25(13-24-20)12-14-6-5-7-15(10-14)22(27)28-4/h5-7,10,13,16H,8-9,11-12H2,1-4H3
• InChIKey: NRQBBFNKADUNRP-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 61.19 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.54
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl 3-[(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoate (CID 44638645) is methyl 3-[(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoate.

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

The canonical SMILES for methyl 3-[(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoate is COC(=O)c1cccc(Cn2cnc3sc4c(c3c2=O)CCC(C(C)(C)C)C4)c1.

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

The InChIKey is NRQBBFNKADUNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3S/c1-23(2,3)16-8-9-17-18(11-16)29-20-19(17)21(26)25(13-24-20)12-14-6-5-7-15(10-14)22(27)28-4/h5-7,10,13,16H,8-9,11-12H2,1-4H3.

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

methyl 3-[(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoate has a molecular weight of 410.54 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoate is sourced from PubChem (CID 44638645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).