4-[[4,5-bis(4-tert-butylphenyl)thiophen-2-yl]methyl]morpholine

C29H37NOS — CID 155516765

IUPAC4-[[4,5-bis(4-tert-butylphenyl)thiophen-2-yl]methyl]morpholine
SMILESCC(C)(C)c1ccc(-c2cc(CN3CCOCC3)sc2-c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C29H37NOS/c1-28(2,3)23-11-7-21(8-12-23)26-19-25(20-30-15-17-31-18-16-30)32-27(26)22-9-13-24(14-10-22)29(4,5)6/h7-14,19H,15-18,20H2,1-6H3
InChIKeyDLAUMLITMRVEID-UHFFFAOYSA-N
MW447.69 g/mol
LogP7.51
Rot. Bonds4

About 4-[[4,5-bis(4-tert-butylphenyl)thiophen-2-yl]methyl]morpholine

4-[[4,5-bis(4-tert-butylphenyl)thiophen-2-yl]methyl]morpholine (PubChem CID 155516765) has the molecular formula C29H37NOS and a molecular weight of 447.69 g/mol. Its IUPAC name is 4-[[4,5-bis(4-tert-butylphenyl)thiophen-2-yl]methyl]morpholine.

Molecular Properties

Compound Name4-[[4,5-bis(4-tert-butylphenyl)thiophen-2-yl]methyl]morpholine
PubChem CID155516765
Molecular FormulaC29H37NOS
Molecular Weight447.69 g/mol
Exact Mass447.26
IUPAC Name4-[[4,5-bis(4-tert-butylphenyl)thiophen-2-yl]methyl]morpholine
SMILESCC(C)(C)c1ccc(-c2cc(CN3CCOCC3)sc2-c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C29H37NOS/c1-28(2,3)23-11-7-21(8-12-23)26-19-25(20-30-15-17-31-18-16-30)32-27(26)22-9-13-24(14-10-22)29(4,5)6/h7-14,19H,15-18,20H2,1-6H3
InChIKeyDLAUMLITMRVEID-UHFFFAOYSA-N
XLogP7.51
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.69
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[4,5-bis(4-tert-butylphenyl)thiophen-2-yl]methyl]morpholine?
The IUPAC name of 4-[[4,5-bis(4-tert-butylphenyl)thiophen-2-yl]methyl]morpholine (CID 155516765) is 4-[[4,5-bis(4-tert-butylphenyl)thiophen-2-yl]methyl]morpholine.
What is the SMILES notation for 4-[[4,5-bis(4-tert-butylphenyl)thiophen-2-yl]methyl]morpholine?
The canonical SMILES for 4-[[4,5-bis(4-tert-butylphenyl)thiophen-2-yl]methyl]morpholine is CC(C)(C)c1ccc(-c2cc(CN3CCOCC3)sc2-c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 4-[[4,5-bis(4-tert-butylphenyl)thiophen-2-yl]methyl]morpholine?
The InChIKey is DLAUMLITMRVEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37NOS/c1-28(2,3)23-11-7-21(8-12-23)26-19-25(20-30-15-17-31-18-16-30)32-27(26)22-9-13-24(14-10-22)29(4,5)6/h7-14,19H,15-18,20H2,1-6H3.
What are the key properties of 4-[[4,5-bis(4-tert-butylphenyl)thiophen-2-yl]methyl]morpholine?
4-[[4,5-bis(4-tert-butylphenyl)thiophen-2-yl]methyl]morpholine has a molecular weight of 447.69 g/mol, XLogP of 7.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4,5-bis(4-tert-butylphenyl)thiophen-2-yl]methyl]morpholine is sourced from PubChem (CID 155516765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).