tert-butyl 2-[2-(hydroxymethyl)-4-pyrrolidin-1-ylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate

C26H35NO3S — CID 130398709

IUPACtert-butyl 2-[2-(hydroxymethyl)-4-pyrrolidin-1-ylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate
SMILESCC1(C)CCc2sc(-c3ccc(N4CCCC4)cc3CO)c(C(=O)OC(C)(C)C)c2C1
InChIInChI=1S/C26H35NO3S/c1-25(2,3)30-24(29)22-20-15-26(4,5)11-10-21(20)31-23(22)19-9-8-18(14-17(19)16-28)27-12-6-7-13-27/h8-9,14,28H,6-7,10-13,15-16H2,1-5H3
InChIKeyCUCDGEAZAGNNEC-UHFFFAOYSA-N
MW441.64 g/mol
LogP5.98
Rot. Bonds4

About tert-butyl 2-[2-(hydroxymethyl)-4-pyrrolidin-1-ylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate

tert-butyl 2-[2-(hydroxymethyl)-4-pyrrolidin-1-ylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate (PubChem CID 130398709) has the molecular formula C26H35NO3S and a molecular weight of 441.64 g/mol. Its IUPAC name is tert-butyl 2-[2-(hydroxymethyl)-4-pyrrolidin-1-ylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-(hydroxymethyl)-4-pyrrolidin-1-ylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate
PubChem CID130398709
Molecular FormulaC26H35NO3S
Molecular Weight441.64 g/mol
Exact Mass441.23
IUPAC Nametert-butyl 2-[2-(hydroxymethyl)-4-pyrrolidin-1-ylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate
SMILESCC1(C)CCc2sc(-c3ccc(N4CCCC4)cc3CO)c(C(=O)OC(C)(C)C)c2C1
InChIInChI=1S/C26H35NO3S/c1-25(2,3)30-24(29)22-20-15-26(4,5)11-10-21(20)31-23(22)19-9-8-18(14-17(19)16-28)27-12-6-7-13-27/h8-9,14,28H,6-7,10-13,15-16H2,1-5H3
InChIKeyCUCDGEAZAGNNEC-UHFFFAOYSA-N
XLogP5.98
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.64
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(hydroxymethyl)-4-pyrrolidin-1-ylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate?
The IUPAC name of tert-butyl 2-[2-(hydroxymethyl)-4-pyrrolidin-1-ylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate (CID 130398709) is tert-butyl 2-[2-(hydroxymethyl)-4-pyrrolidin-1-ylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-(hydroxymethyl)-4-pyrrolidin-1-ylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate?
The canonical SMILES for tert-butyl 2-[2-(hydroxymethyl)-4-pyrrolidin-1-ylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate is CC1(C)CCc2sc(-c3ccc(N4CCCC4)cc3CO)c(C(=O)OC(C)(C)C)c2C1.
What is the InChIKey of tert-butyl 2-[2-(hydroxymethyl)-4-pyrrolidin-1-ylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate?
The InChIKey is CUCDGEAZAGNNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO3S/c1-25(2,3)30-24(29)22-20-15-26(4,5)11-10-21(20)31-23(22)19-9-8-18(14-17(19)16-28)27-12-6-7-13-27/h8-9,14,28H,6-7,10-13,15-16H2,1-5H3.
What are the key properties of tert-butyl 2-[2-(hydroxymethyl)-4-pyrrolidin-1-ylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate?
tert-butyl 2-[2-(hydroxymethyl)-4-pyrrolidin-1-ylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate has a molecular weight of 441.64 g/mol, XLogP of 5.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(hydroxymethyl)-4-pyrrolidin-1-ylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 130398709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).