ethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-naphthalen-1-yl-1-benzothiophene-3-carboxylate

C27H27NO4S — CID 170076121

IUPACethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-naphthalen-1-yl-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(CNC(=O)OC(C)(C)C)sc2ccc(-c3cccc4ccccc34)cc12
InChIInChI=1S/C27H27NO4S/c1-5-31-25(29)24-21-15-18(20-12-8-10-17-9-6-7-11-19(17)20)13-14-22(21)33-23(24)16-28-26(30)32-27(2,3)4/h6-15H,5,16H2,1-4H3,(H,28,30)
InChIKeyYEEJSGLVJHRSAV-UHFFFAOYSA-N
MW461.58 g/mol
LogP6.92
Rot. Bonds5

About ethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-naphthalen-1-yl-1-benzothiophene-3-carboxylate

ethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-naphthalen-1-yl-1-benzothiophene-3-carboxylate (PubChem CID 170076121) has the molecular formula C27H27NO4S and a molecular weight of 461.58 g/mol. Its IUPAC name is ethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-naphthalen-1-yl-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-naphthalen-1-yl-1-benzothiophene-3-carboxylate
PubChem CID170076121
Molecular FormulaC27H27NO4S
Molecular Weight461.58 g/mol
Exact Mass461.17
IUPAC Nameethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-naphthalen-1-yl-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(CNC(=O)OC(C)(C)C)sc2ccc(-c3cccc4ccccc34)cc12
InChIInChI=1S/C27H27NO4S/c1-5-31-25(29)24-21-15-18(20-12-8-10-17-9-6-7-11-19(17)20)13-14-22(21)33-23(24)16-28-26(30)32-27(2,3)4/h6-15H,5,16H2,1-4H3,(H,28,30)
InChIKeyYEEJSGLVJHRSAV-UHFFFAOYSA-N
XLogP6.92
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.58
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-naphthalen-1-yl-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-(aminomethyl)-5-naphthalen-1-yl-1-benzothiophene-3-carboxylate
CID 170076122
ethyl 4,5-dimethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophene-3-carboxylate
CID 146205474
tert-butyl N-[[3-(dimethylcarbamoyl)-1-methyl-6-naphthalen-1-ylindol-2-yl]methyl]carbamate
CID 170075780
tert-butyl N-[[1-(benzenesulfonyl)-5-naphthalen-1-ylindol-3-yl]methyl]carbamate
CID 70053570
ethyl 10,15-dinaphthalen-1-yl-8-oxotetracyclo[7.7.1.02,7.012,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene-11-carboxylate
CID 11006182
ethyl 5-cyclohexyl-2-[(diaminomethylideneamino)methyl]-6-naphthalen-1-yl-1-benzothiophene-3-carboxylate
CID 170071960
methyl 3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]benzoate
CID 68634329
ethyl 3-[2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]phenyl]propanoate
CID 10715833
ethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]but-3-enoate
CID 170797134
3-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5-naphthalen-1-ylindol-1-yl]methyl]benzoic acid
CID 70052393
ethyl 2-amino-4-naphthalen-1-yl-1,3-thiazole-5-carboxylate
CID 53440975
tert-butyl N-[(3-fluoro-5-phenylphenyl)methyl]carbamate
CID 151221756

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-naphthalen-1-yl-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-naphthalen-1-yl-1-benzothiophene-3-carboxylate (CID 170076121) is ethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-naphthalen-1-yl-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-naphthalen-1-yl-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-naphthalen-1-yl-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(CNC(=O)OC(C)(C)C)sc2ccc(-c3cccc4ccccc34)cc12.
What is the InChIKey of ethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-naphthalen-1-yl-1-benzothiophene-3-carboxylate?
The InChIKey is YEEJSGLVJHRSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO4S/c1-5-31-25(29)24-21-15-18(20-12-8-10-17-9-6-7-11-19(17)20)13-14-22(21)33-23(24)16-28-26(30)32-27(2,3)4/h6-15H,5,16H2,1-4H3,(H,28,30).
What are the key properties of ethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-naphthalen-1-yl-1-benzothiophene-3-carboxylate?
ethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-naphthalen-1-yl-1-benzothiophene-3-carboxylate has a molecular weight of 461.58 g/mol, XLogP of 6.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-naphthalen-1-yl-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 170076121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).