methyl 2-[[2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetyl]amino]-3-phenylpropanoate

C22H23N3O4S2 — CID 17404595

About methyl 2-[[2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetyl]amino]-3-phenylpropanoate

methyl 2-[[2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetyl]amino]-3-phenylpropanoate (PubChem CID 17404595) has the molecular formula C22H23N3O4S2 and a molecular weight of 457.58 g/mol. Its IUPAC name is methyl 2-[[2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: methyl 2-[[2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetyl]amino]-3-phenylpropanoate
• PubChem CID: 17404595
• Molecular Formula: C22H23N3O4S2
• Molecular Weight: 457.58 g/mol
• Exact Mass: 457.11
• IUPAC Name: methyl 2-[[2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetyl]amino]-3-phenylpropanoate
• SMILES: COC(=O)C(Cc1ccccc1)NC(=O)CSCc1nc2sc3c(c2c(=O)[nH]1)CCC3
• InChI: InChI=1S/C22H23N3O4S2/c1-29-22(28)15(10-13-6-3-2-4-7-13)23-18(26)12-30-11-17-24-20(27)19-14-8-5-9-16(14)31-21(19)25-17/h2-4,6-7,15H,5,8-12H2,1H3,(H,23,26)(H,24,25,27)
• InChIKey: GYGUQVUKIZYGRQ-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 101.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.58
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetyl]amino]-3-phenylpropanoate?

The IUPAC name of methyl 2-[[2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetyl]amino]-3-phenylpropanoate (CID 17404595) is methyl 2-[[2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetyl]amino]-3-phenylpropanoate.

What is the SMILES notation for methyl 2-[[2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetyl]amino]-3-phenylpropanoate?

The canonical SMILES for methyl 2-[[2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetyl]amino]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)NC(=O)CSCc1nc2sc3c(c2c(=O)[nH]1)CCC3.

What is the InChIKey of methyl 2-[[2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetyl]amino]-3-phenylpropanoate?

The InChIKey is GYGUQVUKIZYGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S2/c1-29-22(28)15(10-13-6-3-2-4-7-13)23-18(26)12-30-11-17-24-20(27)19-14-8-5-9-16(14)31-21(19)25-17/h2-4,6-7,15H,5,8-12H2,1H3,(H,23,26)(H,24,25,27).

What are the key properties of methyl 2-[[2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetyl]amino]-3-phenylpropanoate?

methyl 2-[[2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetyl]amino]-3-phenylpropanoate has a molecular weight of 457.58 g/mol, XLogP of 2.61, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 17404595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).