methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-4-phenyl-2-thiophen-2-ylfuran-3-carboxylate

C26H34N2O3S — CID 11465216

IUPACmethyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-4-phenyl-2-thiophen-2-ylfuran-3-carboxylate
SMILESCOC(=O)c1c(-c2cccs2)oc(N(CCNC(C)(C)C)C(C)(C)C)c1-c1ccccc1
InChIInChI=1S/C26H34N2O3S/c1-25(2,3)27-15-16-28(26(4,5)6)23-20(18-12-9-8-10-13-18)21(24(29)30-7)22(31-23)19-14-11-17-32-19/h8-14,17,27H,15-16H2,1-7H3
InChIKeyRESUEZHVZIYGEO-UHFFFAOYSA-N
MW454.64 g/mol
LogP6.45
Rot. Bonds7

About methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-4-phenyl-2-thiophen-2-ylfuran-3-carboxylate

methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-4-phenyl-2-thiophen-2-ylfuran-3-carboxylate (PubChem CID 11465216) has the molecular formula C26H34N2O3S and a molecular weight of 454.64 g/mol. Its IUPAC name is methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-4-phenyl-2-thiophen-2-ylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-4-phenyl-2-thiophen-2-ylfuran-3-carboxylate
PubChem CID11465216
Molecular FormulaC26H34N2O3S
Molecular Weight454.64 g/mol
Exact Mass454.23
IUPAC Namemethyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-4-phenyl-2-thiophen-2-ylfuran-3-carboxylate
SMILESCOC(=O)c1c(-c2cccs2)oc(N(CCNC(C)(C)C)C(C)(C)C)c1-c1ccccc1
InChIInChI=1S/C26H34N2O3S/c1-25(2,3)27-15-16-28(26(4,5)6)23-20(18-12-9-8-10-13-18)21(24(29)30-7)22(31-23)19-14-11-17-32-19/h8-14,17,27H,15-16H2,1-7H3
InChIKeyRESUEZHVZIYGEO-UHFFFAOYSA-N
XLogP6.45
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.64
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-4-phenyl-2-thiophen-2-ylfuran-3-carboxylate?
The IUPAC name of methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-4-phenyl-2-thiophen-2-ylfuran-3-carboxylate (CID 11465216) is methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-4-phenyl-2-thiophen-2-ylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-4-phenyl-2-thiophen-2-ylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-4-phenyl-2-thiophen-2-ylfuran-3-carboxylate is COC(=O)c1c(-c2cccs2)oc(N(CCNC(C)(C)C)C(C)(C)C)c1-c1ccccc1.
What is the InChIKey of methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-4-phenyl-2-thiophen-2-ylfuran-3-carboxylate?
The InChIKey is RESUEZHVZIYGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O3S/c1-25(2,3)27-15-16-28(26(4,5)6)23-20(18-12-9-8-10-13-18)21(24(29)30-7)22(31-23)19-14-11-17-32-19/h8-14,17,27H,15-16H2,1-7H3.
What are the key properties of methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-4-phenyl-2-thiophen-2-ylfuran-3-carboxylate?
methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-4-phenyl-2-thiophen-2-ylfuran-3-carboxylate has a molecular weight of 454.64 g/mol, XLogP of 6.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-4-phenyl-2-thiophen-2-ylfuran-3-carboxylate is sourced from PubChem (CID 11465216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).