(4,6-ditert-butyl-2,2-dimethyl-3H-1-benzothiophen-5-yl) acetate;N-methylmethanamine

C22H37NO2S — CID 18433193

IUPAC(4,6-ditert-butyl-2,2-dimethyl-3H-1-benzothiophen-5-yl) acetate;N-methylmethanamine
SMILESCC(=O)Oc1c(C(C)(C)C)cc2c(c1C(C)(C)C)CC(C)(C)S2.CNC
InChIInChI=1S/C20H30O2S.C2H7N/c1-12(21)22-17-14(18(2,3)4)10-15-13(11-20(8,9)23-15)16(17)19(5,6)7;1-3-2/h10H,11H2,1-9H3;3H,1-2H3
InChIKeyFOJUZVPXJDLXKR-UHFFFAOYSA-N
MW379.61 g/mol
LogP5.47
Rot. Bonds1

About (4,6-ditert-butyl-2,2-dimethyl-3H-1-benzothiophen-5-yl) acetate;N-methylmethanamine

(4,6-ditert-butyl-2,2-dimethyl-3H-1-benzothiophen-5-yl) acetate;N-methylmethanamine (PubChem CID 18433193) has the molecular formula C22H37NO2S and a molecular weight of 379.61 g/mol. Its IUPAC name is (4,6-ditert-butyl-2,2-dimethyl-3H-1-benzothiophen-5-yl) acetate;N-methylmethanamine.

Molecular Properties

Compound Name(4,6-ditert-butyl-2,2-dimethyl-3H-1-benzothiophen-5-yl) acetate;N-methylmethanamine
PubChem CID18433193
Molecular FormulaC22H37NO2S
Molecular Weight379.61 g/mol
Exact Mass379.25
IUPAC Name(4,6-ditert-butyl-2,2-dimethyl-3H-1-benzothiophen-5-yl) acetate;N-methylmethanamine
SMILESCC(=O)Oc1c(C(C)(C)C)cc2c(c1C(C)(C)C)CC(C)(C)S2.CNC
InChIInChI=1S/C20H30O2S.C2H7N/c1-12(21)22-17-14(18(2,3)4)10-15-13(11-20(8,9)23-15)16(17)19(5,6)7;1-3-2/h10H,11H2,1-9H3;3H,1-2H3
InChIKeyFOJUZVPXJDLXKR-UHFFFAOYSA-N
XLogP5.47
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.61
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4,6-ditert-butyl-2,2-dimethyl-3H-1-benzothiophen-5-yl) acetate;N-methylmethanamine?
The IUPAC name of (4,6-ditert-butyl-2,2-dimethyl-3H-1-benzothiophen-5-yl) acetate;N-methylmethanamine (CID 18433193) is (4,6-ditert-butyl-2,2-dimethyl-3H-1-benzothiophen-5-yl) acetate;N-methylmethanamine.
What is the SMILES notation for (4,6-ditert-butyl-2,2-dimethyl-3H-1-benzothiophen-5-yl) acetate;N-methylmethanamine?
The canonical SMILES for (4,6-ditert-butyl-2,2-dimethyl-3H-1-benzothiophen-5-yl) acetate;N-methylmethanamine is CC(=O)Oc1c(C(C)(C)C)cc2c(c1C(C)(C)C)CC(C)(C)S2.CNC.
What is the InChIKey of (4,6-ditert-butyl-2,2-dimethyl-3H-1-benzothiophen-5-yl) acetate;N-methylmethanamine?
The InChIKey is FOJUZVPXJDLXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O2S.C2H7N/c1-12(21)22-17-14(18(2,3)4)10-15-13(11-20(8,9)23-15)16(17)19(5,6)7;1-3-2/h10H,11H2,1-9H3;3H,1-2H3.
What are the key properties of (4,6-ditert-butyl-2,2-dimethyl-3H-1-benzothiophen-5-yl) acetate;N-methylmethanamine?
(4,6-ditert-butyl-2,2-dimethyl-3H-1-benzothiophen-5-yl) acetate;N-methylmethanamine has a molecular weight of 379.61 g/mol, XLogP of 5.47, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-ditert-butyl-2,2-dimethyl-3H-1-benzothiophen-5-yl) acetate;N-methylmethanamine is sourced from PubChem (CID 18433193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).