ethyl 4-[3-[adamantane-1-carbonyl(thiophen-2-ylmethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate

C29H32N2O5S — CID 23832454

IUPACethyl 4-[3-[adamantane-1-carbonyl(thiophen-2-ylmethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)CC(N(Cc3cccs3)C(=O)C34CC5CC(CC(C5)C3)C4)C2=O)cc1
InChIInChI=1S/C29H32N2O5S/c1-2-36-27(34)21-5-7-22(8-6-21)31-25(32)13-24(26(31)33)30(17-23-4-3-9-37-23)28(35)29-14-18-10-19(15-29)12-20(11-18)16-29/h3-9,18-20,24H,2,10-17H2,1H3
InChIKeyFFARXNAMVZAZSR-UHFFFAOYSA-N
MW520.65 g/mol
LogP4.80
Rot. Bonds7

About ethyl 4-[3-[adamantane-1-carbonyl(thiophen-2-ylmethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate

ethyl 4-[3-[adamantane-1-carbonyl(thiophen-2-ylmethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 23832454) has the molecular formula C29H32N2O5S and a molecular weight of 520.65 g/mol. Its IUPAC name is ethyl 4-[3-[adamantane-1-carbonyl(thiophen-2-ylmethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[adamantane-1-carbonyl(thiophen-2-ylmethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID23832454
Molecular FormulaC29H32N2O5S
Molecular Weight520.65 g/mol
Exact Mass520.20
IUPAC Nameethyl 4-[3-[adamantane-1-carbonyl(thiophen-2-ylmethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)CC(N(Cc3cccs3)C(=O)C34CC5CC(CC(C5)C3)C4)C2=O)cc1
InChIInChI=1S/C29H32N2O5S/c1-2-36-27(34)21-5-7-22(8-6-21)31-25(32)13-24(26(31)33)30(17-23-4-3-9-37-23)28(35)29-14-18-10-19(15-29)12-20(11-18)16-29/h3-9,18-20,24H,2,10-17H2,1H3
InChIKeyFFARXNAMVZAZSR-UHFFFAOYSA-N
XLogP4.80
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.65
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[adamantane-1-carbonyl(thiophen-2-ylmethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of ethyl 4-[3-[adamantane-1-carbonyl(thiophen-2-ylmethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 23832454) is ethyl 4-[3-[adamantane-1-carbonyl(thiophen-2-ylmethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[3-[adamantane-1-carbonyl(thiophen-2-ylmethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[3-[adamantane-1-carbonyl(thiophen-2-ylmethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)CC(N(Cc3cccs3)C(=O)C34CC5CC(CC(C5)C3)C4)C2=O)cc1.
What is the InChIKey of ethyl 4-[3-[adamantane-1-carbonyl(thiophen-2-ylmethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is FFARXNAMVZAZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O5S/c1-2-36-27(34)21-5-7-22(8-6-21)31-25(32)13-24(26(31)33)30(17-23-4-3-9-37-23)28(35)29-14-18-10-19(15-29)12-20(11-18)16-29/h3-9,18-20,24H,2,10-17H2,1H3.
What are the key properties of ethyl 4-[3-[adamantane-1-carbonyl(thiophen-2-ylmethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
ethyl 4-[3-[adamantane-1-carbonyl(thiophen-2-ylmethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 520.65 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[adamantane-1-carbonyl(thiophen-2-ylmethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 23832454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).