dimethyl 5-[[2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

C21H18N2O7S2 — CID 2689442

About dimethyl 5-[[2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

dimethyl 5-[[2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 2689442) has the molecular formula C21H18N2O7S2 and a molecular weight of 474.52 g/mol. Its IUPAC name is dimethyl 5-[[2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 5-[[2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
• PubChem CID: 2689442
• Molecular Formula: C21H18N2O7S2
• Molecular Weight: 474.52 g/mol
• Exact Mass: 474.06
• IUPAC Name: dimethyl 5-[[2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
• SMILES: COC(=O)c1sc(NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)c(C(=O)OC)c1C
• InChI: InChI=1S/C21H18N2O7S2/c1-11-16(20(25)29-2)19(31-18(11)21(26)30-3)22-15(24)10-23-13-8-4-6-12-7-5-9-14(17(12)13)32(23,27)28/h4-9H,10H2,1-3H3,(H,22,24)
• InChIKey: UBHOTAIAJZNJOS-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 119.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.52
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?

The IUPAC name of dimethyl 5-[[2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 2689442) is dimethyl 5-[[2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.

What is the SMILES notation for dimethyl 5-[[2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?

The canonical SMILES for dimethyl 5-[[2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is COC(=O)c1sc(NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)c(C(=O)OC)c1C.

What is the InChIKey of dimethyl 5-[[2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?

The InChIKey is UBHOTAIAJZNJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O7S2/c1-11-16(20(25)29-2)19(31-18(11)21(26)30-3)22-15(24)10-23-13-8-4-6-12-7-5-9-14(17(12)13)32(23,27)28/h4-9H,10H2,1-3H3,(H,22,24).

What are the key properties of dimethyl 5-[[2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?

dimethyl 5-[[2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 474.52 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 5-[[2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 2689442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).