ethyl 2-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C21H30N2O5S — CID 22197305

IUPACethyl 2-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN2CCC3(CC2)OCCO3)sc2c1CCC(C)C2
InChIInChI=1S/C21H30N2O5S/c1-3-26-20(25)18-15-5-4-14(2)12-16(15)29-19(18)22-17(24)13-23-8-6-21(7-9-23)27-10-11-28-21/h14H,3-13H2,1-2H3,(H,22,24)
InChIKeyKLBSMGYPYSNFJU-UHFFFAOYSA-N
MW422.55 g/mol
LogP2.83
Rot. Bonds5

About ethyl 2-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 22197305) has the molecular formula C21H30N2O5S and a molecular weight of 422.55 g/mol. Its IUPAC name is ethyl 2-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID22197305
Molecular FormulaC21H30N2O5S
Molecular Weight422.55 g/mol
Exact Mass422.19
IUPAC Nameethyl 2-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN2CCC3(CC2)OCCO3)sc2c1CCC(C)C2
InChIInChI=1S/C21H30N2O5S/c1-3-26-20(25)18-15-5-4-14(2)12-16(15)29-19(18)22-17(24)13-23-8-6-21(7-9-23)27-10-11-28-21/h14H,3-13H2,1-2H3,(H,22,24)
InChIKeyKLBSMGYPYSNFJU-UHFFFAOYSA-N
XLogP2.83
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 6-methyl-2-[(2-pyrrolidin-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2792073
ethyl 6-methyl-2-[[2-(4-propylpiperazin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 22196941
methyl 1-[2-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]piperidine-4-carboxylate
CID 7986433
ethyl 2-[[2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 43025810
ethyl (6S)-6-methyl-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 718408
ethyl (6R)-6-methyl-2-[[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 25498519
methyl 2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6468899
ethyl 2-[[2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4053531
ethyl (6R)-2-[(2-cyclopentylacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92757013
ethyl 6-methyl-2-[[2-(3-morpholin-4-ylpropylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4990426
ethyl 6-methyl-2-[[2-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 55754043
ethyl (6S)-2-[[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2442701

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 22197305) is ethyl 2-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CN2CCC3(CC2)OCCO3)sc2c1CCC(C)C2.
What is the InChIKey of ethyl 2-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is KLBSMGYPYSNFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O5S/c1-3-26-20(25)18-15-5-4-14(2)12-16(15)29-19(18)22-17(24)13-23-8-6-21(7-9-23)27-10-11-28-21/h14H,3-13H2,1-2H3,(H,22,24).
What are the key properties of ethyl 2-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 422.55 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 22197305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).