ethyl 4-[2-(7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carbonyl)oxyacetyl]piperazine-1-carboxylate

C23H26N2O6S — CID 17421979

IUPACethyl 4-[2-(7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carbonyl)oxyacetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)COC(=O)c2cc3c(s2)-c2ccc(OC)cc2CC3)CC1
InChIInChI=1S/C23H26N2O6S/c1-3-30-23(28)25-10-8-24(9-11-25)20(26)14-31-22(27)19-13-16-5-4-15-12-17(29-2)6-7-18(15)21(16)32-19/h6-7,12-13H,3-5,8-11,14H2,1-2H3
InChIKeyHARKBNXUOMKQTB-UHFFFAOYSA-N
MW458.54 g/mol
LogP2.98
Rot. Bonds5

About ethyl 4-[2-(7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carbonyl)oxyacetyl]piperazine-1-carboxylate

ethyl 4-[2-(7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carbonyl)oxyacetyl]piperazine-1-carboxylate (PubChem CID 17421979) has the molecular formula C23H26N2O6S and a molecular weight of 458.54 g/mol. Its IUPAC name is ethyl 4-[2-(7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carbonyl)oxyacetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carbonyl)oxyacetyl]piperazine-1-carboxylate
PubChem CID17421979
Molecular FormulaC23H26N2O6S
Molecular Weight458.54 g/mol
Exact Mass458.15
IUPAC Nameethyl 4-[2-(7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carbonyl)oxyacetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)COC(=O)c2cc3c(s2)-c2ccc(OC)cc2CC3)CC1
InChIInChI=1S/C23H26N2O6S/c1-3-30-23(28)25-10-8-24(9-11-25)20(26)14-31-22(27)19-13-16-5-4-15-12-17(29-2)6-7-18(15)21(16)32-19/h6-7,12-13H,3-5,8-11,14H2,1-2H3
InChIKeyHARKBNXUOMKQTB-UHFFFAOYSA-N
XLogP2.98
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[2-(7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carbonyl)oxyacetyl]piperazine-1-carboxylate with MolForge

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Related Compounds

[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 7683699
methyl 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 2739690
ethyl 4-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyloxy)acetyl]piperazine-1-carboxylate
CID 23860013
(3-methylphenyl)methyl 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 7428964
ethyl 4-[2-(2,4-dimethoxybenzoyl)oxyacetyl]piperazine-1-carboxylate
CID 7726293
[2-(furan-2-ylmethylamino)-2-oxoethyl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 7683720
(4,6-diamino-1,3,5-triazin-2-yl)methyl 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 8603337
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 7683725
[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 7619914
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 2502027
N-(4-ethoxyphenyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 7947543
[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 7620005

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carbonyl)oxyacetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carbonyl)oxyacetyl]piperazine-1-carboxylate (CID 17421979) is ethyl 4-[2-(7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carbonyl)oxyacetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carbonyl)oxyacetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carbonyl)oxyacetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)COC(=O)c2cc3c(s2)-c2ccc(OC)cc2CC3)CC1.
What is the InChIKey of ethyl 4-[2-(7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carbonyl)oxyacetyl]piperazine-1-carboxylate?
The InChIKey is HARKBNXUOMKQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O6S/c1-3-30-23(28)25-10-8-24(9-11-25)20(26)14-31-22(27)19-13-16-5-4-15-12-17(29-2)6-7-18(15)21(16)32-19/h6-7,12-13H,3-5,8-11,14H2,1-2H3.
What are the key properties of ethyl 4-[2-(7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carbonyl)oxyacetyl]piperazine-1-carboxylate?
ethyl 4-[2-(7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carbonyl)oxyacetyl]piperazine-1-carboxylate has a molecular weight of 458.54 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carbonyl)oxyacetyl]piperazine-1-carboxylate is sourced from PubChem (CID 17421979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).