ethyl 2,5-dimethyl-4-[2-[2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetyl]oxyacetyl]-1H-pyrrole-3-carboxylate

C30H25NO6S — CID 3681244

About ethyl 2,5-dimethyl-4-[2-[2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetyl]oxyacetyl]-1H-pyrrole-3-carboxylate

ethyl 2,5-dimethyl-4-[2-[2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetyl]oxyacetyl]-1H-pyrrole-3-carboxylate (PubChem CID 3681244) has the molecular formula C30H25NO6S and a molecular weight of 527.60 g/mol. Its IUPAC name is ethyl 2,5-dimethyl-4-[2-[2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetyl]oxyacetyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2,5-dimethyl-4-[2-[2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetyl]oxyacetyl]-1H-pyrrole-3-carboxylate
• PubChem CID: 3681244
• Molecular Formula: C30H25NO6S
• Molecular Weight: 527.60 g/mol
• Exact Mass: 527.14
• IUPAC Name: ethyl 2,5-dimethyl-4-[2-[2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetyl]oxyacetyl]-1H-pyrrole-3-carboxylate
• SMILES: CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)CSc1ccc2c3c(cccc13)C(=O)c1ccccc1-2
• InChI: InChI=1S/C30H25NO6S/c1-4-36-30(35)27-17(3)31-16(2)26(27)23(32)14-37-25(33)15-38-24-13-12-19-18-8-5-6-9-20(18)29(34)22-11-7-10-21(24)28(19)22/h5-13,31H,4,14-15H2,1-3H3
• InChIKey: QRAXCCIMBWRWEW-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 102.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.60
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dimethyl-4-[2-[2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetyl]oxyacetyl]-1H-pyrrole-3-carboxylate?

The IUPAC name of ethyl 2,5-dimethyl-4-[2-[2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetyl]oxyacetyl]-1H-pyrrole-3-carboxylate (CID 3681244) is ethyl 2,5-dimethyl-4-[2-[2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetyl]oxyacetyl]-1H-pyrrole-3-carboxylate.

What is the SMILES notation for ethyl 2,5-dimethyl-4-[2-[2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetyl]oxyacetyl]-1H-pyrrole-3-carboxylate?

The canonical SMILES for ethyl 2,5-dimethyl-4-[2-[2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetyl]oxyacetyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)CSc1ccc2c3c(cccc13)C(=O)c1ccccc1-2.

What is the InChIKey of ethyl 2,5-dimethyl-4-[2-[2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetyl]oxyacetyl]-1H-pyrrole-3-carboxylate?

The InChIKey is QRAXCCIMBWRWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25NO6S/c1-4-36-30(35)27-17(3)31-16(2)26(27)23(32)14-37-25(33)15-38-24-13-12-19-18-8-5-6-9-20(18)29(34)22-11-7-10-21(24)28(19)22/h5-13,31H,4,14-15H2,1-3H3.

What are the key properties of ethyl 2,5-dimethyl-4-[2-[2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetyl]oxyacetyl]-1H-pyrrole-3-carboxylate?

ethyl 2,5-dimethyl-4-[2-[2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetyl]oxyacetyl]-1H-pyrrole-3-carboxylate has a molecular weight of 527.60 g/mol, XLogP of 5.69, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2,5-dimethyl-4-[2-[2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetyl]oxyacetyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 3681244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).