ethyl 6-methyl-2-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C21H22N2O5S — CID 17321909

IUPACethyl 6-methyl-2-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cn2c(=O)oc3ccccc32)sc2c1CCC(C)C2
InChIInChI=1S/C21H22N2O5S/c1-3-27-20(25)18-13-9-8-12(2)10-16(13)29-19(18)22-17(24)11-23-14-6-4-5-7-15(14)28-21(23)26/h4-7,12H,3,8-11H2,1-2H3,(H,22,24)
InChIKeyLCGLOEFKVUVNMP-UHFFFAOYSA-N
MW414.48 g/mol
LogP3.60
Rot. Bonds5

About ethyl 6-methyl-2-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 6-methyl-2-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 17321909) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is ethyl 6-methyl-2-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-2-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID17321909
Molecular FormulaC21H22N2O5S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC Nameethyl 6-methyl-2-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cn2c(=O)oc3ccccc32)sc2c1CCC(C)C2
InChIInChI=1S/C21H22N2O5S/c1-3-27-20(25)18-13-9-8-12(2)10-16(13)29-19(18)22-17(24)11-23-14-6-4-5-7-15(14)28-21(23)26/h4-7,12H,3,8-11H2,1-2H3,(H,22,24)
InChIKeyLCGLOEFKVUVNMP-UHFFFAOYSA-N
XLogP3.60
TPSA90.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 6-methyl-2-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-(benzotriazol-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 645408
ethyl 2-[[2-(4,8-dimethyl-2-oxoquinolin-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46302476
ethyl (6S)-6-methyl-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 718408
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-oxoquinazolin-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4809011
ethyl (6S)-6-methyl-2-[[2-(2-methylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7636609
ethyl 2-(3-chloropropanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5181425
ethyl 2-[(4-methoxy-4-oxobutanoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46095001
ethyl 6-methyl-2-[[2-(4-propylpiperazin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 22196941
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
4-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate
CID 78425646
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

Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-2-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 6-methyl-2-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 17321909) is ethyl 6-methyl-2-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 6-methyl-2-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 6-methyl-2-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)Cn2c(=O)oc3ccccc32)sc2c1CCC(C)C2.
What is the InChIKey of ethyl 6-methyl-2-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is LCGLOEFKVUVNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5S/c1-3-27-20(25)18-13-9-8-12(2)10-16(13)29-19(18)22-17(24)11-23-14-6-4-5-7-15(14)28-21(23)26/h4-7,12H,3,8-11H2,1-2H3,(H,22,24).
What are the key properties of ethyl 6-methyl-2-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 6-methyl-2-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 414.48 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-2-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 17321909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).