ethyl 2-[[2-[(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate

C22H23N3O4S2 — CID 44640974

About ethyl 2-[[2-[(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate

ethyl 2-[[2-[(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 44640974) has the molecular formula C22H23N3O4S2 and a molecular weight of 457.58 g/mol. Its IUPAC name is ethyl 2-[[2-[(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
• PubChem CID: 44640974
• Molecular Formula: C22H23N3O4S2
• Molecular Weight: 457.58 g/mol
• Exact Mass: 457.11
• IUPAC Name: ethyl 2-[[2-[(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
• SMILES: CCOC(=O)c1ccccc1NC(=O)CSc1nc2sc3c(c2c(=O)[nH]1)CCC(C)C3
• InChI: InChI=1S/C22H23N3O4S2/c1-3-29-21(28)13-6-4-5-7-15(13)23-17(26)11-30-22-24-19(27)18-14-9-8-12(2)10-16(14)31-20(18)25-22/h4-7,12H,3,8-11H2,1-2H3,(H,23,26)(H,24,25,27)
• InChIKey: BIEKKBPVBDOFQM-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 101.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.58
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[[2-[(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate (CID 44640974) is ethyl 2-[[2-[(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate.

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

The canonical SMILES for ethyl 2-[[2-[(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)CSc1nc2sc3c(c2c(=O)[nH]1)CCC(C)C3.

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

The InChIKey is BIEKKBPVBDOFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S2/c1-3-29-21(28)13-6-4-5-7-15(13)23-17(26)11-30-22-24-19(27)18-14-9-8-12(2)10-16(14)31-20(18)25-22/h4-7,12H,3,8-11H2,1-2H3,(H,23,26)(H,24,25,27).

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

ethyl 2-[[2-[(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 457.58 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 44640974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).