methyl 2-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoylamino]bicyclo[4.1.0]heptane-2-carboxylate

C22H27N3O4S — CID 166342121

About methyl 2-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoylamino]bicyclo[4.1.0]heptane-2-carboxylate

methyl 2-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoylamino]bicyclo[4.1.0]heptane-2-carboxylate (PubChem CID 166342121) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is methyl 2-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoylamino]bicyclo[4.1.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoylamino]bicyclo[4.1.0]heptane-2-carboxylate
• PubChem CID: 166342121
• Molecular Formula: C22H27N3O4S
• Molecular Weight: 429.54 g/mol
• Exact Mass: 429.17
• IUPAC Name: methyl 2-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoylamino]bicyclo[4.1.0]heptane-2-carboxylate
• SMILES: COC(=O)C1(NC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CCCC2CC21
• InChI: InChI=1S/C22H27N3O4S/c1-29-21(28)22(10-4-5-12-11-14(12)22)25-17(26)9-8-16-23-19(27)18-13-6-2-3-7-15(13)30-20(18)24-16/h12,14H,2-11H2,1H3,(H,25,26)(H,23,24,27)
• InChIKey: VECDHNJLPNURGP-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 101.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.54
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoylamino]bicyclo[4.1.0]heptane-2-carboxylate?

The IUPAC name of methyl 2-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoylamino]bicyclo[4.1.0]heptane-2-carboxylate (CID 166342121) is methyl 2-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoylamino]bicyclo[4.1.0]heptane-2-carboxylate.

What is the SMILES notation for methyl 2-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoylamino]bicyclo[4.1.0]heptane-2-carboxylate?

The canonical SMILES for methyl 2-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoylamino]bicyclo[4.1.0]heptane-2-carboxylate is COC(=O)C1(NC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CCCC2CC21.

What is the InChIKey of methyl 2-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoylamino]bicyclo[4.1.0]heptane-2-carboxylate?

The InChIKey is VECDHNJLPNURGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-29-21(28)22(10-4-5-12-11-14(12)22)25-17(26)9-8-16-23-19(27)18-13-6-2-3-7-15(13)30-20(18)24-16/h12,14H,2-11H2,1H3,(H,25,26)(H,23,24,27).

What are the key properties of methyl 2-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoylamino]bicyclo[4.1.0]heptane-2-carboxylate?

methyl 2-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoylamino]bicyclo[4.1.0]heptane-2-carboxylate has a molecular weight of 429.54 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoylamino]bicyclo[4.1.0]heptane-2-carboxylate is sourced from PubChem (CID 166342121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).