diethyl 3-methyl-5-[[2-[4-oxo-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetyl]amino]thiophene-2,4-dicarboxylate

C28H34N4O6S2 — CID 23410422

About diethyl 3-methyl-5-[[2-[4-oxo-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetyl]amino]thiophene-2,4-dicarboxylate

diethyl 3-methyl-5-[[2-[4-oxo-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetyl]amino]thiophene-2,4-dicarboxylate (PubChem CID 23410422) has the molecular formula C28H34N4O6S2 and a molecular weight of 586.74 g/mol. Its IUPAC name is diethyl 3-methyl-5-[[2-[4-oxo-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetyl]amino]thiophene-2,4-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 3-methyl-5-[[2-[4-oxo-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetyl]amino]thiophene-2,4-dicarboxylate
• PubChem CID: 23410422
• Molecular Formula: C28H34N4O6S2
• Molecular Weight: 586.74 g/mol
• Exact Mass: 586.19
• IUPAC Name: diethyl 3-methyl-5-[[2-[4-oxo-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetyl]amino]thiophene-2,4-dicarboxylate
• SMILES: CCOC(=O)c1sc(NC(=O)Cn2c(CN3CCCC3)nc3sc4c(c3c2=O)CCCC4)c(C(=O)OCC)c1C
• InChI: InChI=1S/C28H34N4O6S2/c1-4-37-27(35)21-16(3)23(28(36)38-5-2)40-24(21)30-20(33)15-32-19(14-31-12-8-9-13-31)29-25-22(26(32)34)17-10-6-7-11-18(17)39-25/h4-15H2,1-3H3,(H,30,33)
• InChIKey: GULDEEZXTAHJEF-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 119.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.74
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of diethyl 3-methyl-5-[[2-[4-oxo-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetyl]amino]thiophene-2,4-dicarboxylate?

The IUPAC name of diethyl 3-methyl-5-[[2-[4-oxo-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetyl]amino]thiophene-2,4-dicarboxylate (CID 23410422) is diethyl 3-methyl-5-[[2-[4-oxo-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetyl]amino]thiophene-2,4-dicarboxylate.

What is the SMILES notation for diethyl 3-methyl-5-[[2-[4-oxo-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetyl]amino]thiophene-2,4-dicarboxylate?

The canonical SMILES for diethyl 3-methyl-5-[[2-[4-oxo-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetyl]amino]thiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)Cn2c(CN3CCCC3)nc3sc4c(c3c2=O)CCCC4)c(C(=O)OCC)c1C.

What is the InChIKey of diethyl 3-methyl-5-[[2-[4-oxo-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetyl]amino]thiophene-2,4-dicarboxylate?

The InChIKey is GULDEEZXTAHJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O6S2/c1-4-37-27(35)21-16(3)23(28(36)38-5-2)40-24(21)30-20(33)15-32-19(14-31-12-8-9-13-31)29-25-22(26(32)34)17-10-6-7-11-18(17)39-25/h4-15H2,1-3H3,(H,30,33).

What are the key properties of diethyl 3-methyl-5-[[2-[4-oxo-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetyl]amino]thiophene-2,4-dicarboxylate?

diethyl 3-methyl-5-[[2-[4-oxo-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetyl]amino]thiophene-2,4-dicarboxylate has a molecular weight of 586.74 g/mol, XLogP of 4.29, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 3-methyl-5-[[2-[4-oxo-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetyl]amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 23410422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).