ethyl 6-tert-butyl-2-[[2-(4-propylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C26H35NO4S — CID 4002347

IUPACethyl 6-tert-butyl-2-[[2-(4-propylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCCc1ccc(OCC(=O)Nc2sc3c(c2C(=O)OCC)CCC(C(C)(C)C)C3)cc1
InChIInChI=1S/C26H35NO4S/c1-6-8-17-9-12-19(13-10-17)31-16-22(28)27-24-23(25(29)30-7-2)20-14-11-18(26(3,4)5)15-21(20)32-24/h9-10,12-13,18H,6-8,11,14-16H2,1-5H3,(H,27,28)
InChIKeyWMUOGKCRWADYIJ-UHFFFAOYSA-N
MW457.64 g/mol
LogP6.05
Rot. Bonds8

About ethyl 6-tert-butyl-2-[[2-(4-propylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 6-tert-butyl-2-[[2-(4-propylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 4002347) has the molecular formula C26H35NO4S and a molecular weight of 457.64 g/mol. Its IUPAC name is ethyl 6-tert-butyl-2-[[2-(4-propylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-tert-butyl-2-[[2-(4-propylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID4002347
Molecular FormulaC26H35NO4S
Molecular Weight457.64 g/mol
Exact Mass457.23
IUPAC Nameethyl 6-tert-butyl-2-[[2-(4-propylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCCc1ccc(OCC(=O)Nc2sc3c(c2C(=O)OCC)CCC(C(C)(C)C)C3)cc1
InChIInChI=1S/C26H35NO4S/c1-6-8-17-9-12-19(13-10-17)31-16-22(28)27-24-23(25(29)30-7-2)20-14-11-18(26(3,4)5)15-21(20)32-24/h9-10,12-13,18H,6-8,11,14-16H2,1-5H3,(H,27,28)
InChIKeyWMUOGKCRWADYIJ-UHFFFAOYSA-N
XLogP6.05
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.64
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 6-tert-butyl-2-[[2-(4-propylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-tert-butyl-2-[[2-(4-propylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 6-tert-butyl-2-[[2-(4-propylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 4002347) is ethyl 6-tert-butyl-2-[[2-(4-propylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 6-tert-butyl-2-[[2-(4-propylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 6-tert-butyl-2-[[2-(4-propylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCCc1ccc(OCC(=O)Nc2sc3c(c2C(=O)OCC)CCC(C(C)(C)C)C3)cc1.
What is the InChIKey of ethyl 6-tert-butyl-2-[[2-(4-propylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is WMUOGKCRWADYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO4S/c1-6-8-17-9-12-19(13-10-17)31-16-22(28)27-24-23(25(29)30-7-2)20-14-11-18(26(3,4)5)15-21(20)32-24/h9-10,12-13,18H,6-8,11,14-16H2,1-5H3,(H,27,28).
What are the key properties of ethyl 6-tert-butyl-2-[[2-(4-propylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 6-tert-butyl-2-[[2-(4-propylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 457.64 g/mol, XLogP of 6.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-tert-butyl-2-[[2-(4-propylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4002347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).