2-[3-amino-5-(4-methoxy-1-benzothiophen-3-yl)-3-methylpentyl]-5,6-dimethyl-3H-isoindol-1-one

C25H30N2O2S — CID 57033229

IUPAC2-[3-amino-5-(4-methoxy-1-benzothiophen-3-yl)-3-methylpentyl]-5,6-dimethyl-3H-isoindol-1-one
SMILESCOc1cccc2scc(CCC(C)(N)CCN3Cc4cc(C)c(C)cc4C3=O)c12
InChIInChI=1S/C25H30N2O2S/c1-16-12-19-14-27(24(28)20(19)13-17(16)2)11-10-25(3,26)9-8-18-15-30-22-7-5-6-21(29-4)23(18)22/h5-7,12-13,15H,8-11,14,26H2,1-4H3
InChIKeyWOLATYRREHYCSE-UHFFFAOYSA-N
MW422.59 g/mol
LogP5.22
Rot. Bonds7

About 2-[3-amino-5-(4-methoxy-1-benzothiophen-3-yl)-3-methylpentyl]-5,6-dimethyl-3H-isoindol-1-one

2-[3-amino-5-(4-methoxy-1-benzothiophen-3-yl)-3-methylpentyl]-5,6-dimethyl-3H-isoindol-1-one (PubChem CID 57033229) has the molecular formula C25H30N2O2S and a molecular weight of 422.59 g/mol. Its IUPAC name is 2-[3-amino-5-(4-methoxy-1-benzothiophen-3-yl)-3-methylpentyl]-5,6-dimethyl-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[3-amino-5-(4-methoxy-1-benzothiophen-3-yl)-3-methylpentyl]-5,6-dimethyl-3H-isoindol-1-one
PubChem CID57033229
Molecular FormulaC25H30N2O2S
Molecular Weight422.59 g/mol
Exact Mass422.20
IUPAC Name2-[3-amino-5-(4-methoxy-1-benzothiophen-3-yl)-3-methylpentyl]-5,6-dimethyl-3H-isoindol-1-one
SMILESCOc1cccc2scc(CCC(C)(N)CCN3Cc4cc(C)c(C)cc4C3=O)c12
InChIInChI=1S/C25H30N2O2S/c1-16-12-19-14-27(24(28)20(19)13-17(16)2)11-10-25(3,26)9-8-18-15-30-22-7-5-6-21(29-4)23(18)22/h5-7,12-13,15H,8-11,14,26H2,1-4H3
InChIKeyWOLATYRREHYCSE-UHFFFAOYSA-N
XLogP5.22
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.59
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-5-(4-methoxy-1-benzothiophen-3-yl)-3-methylpentyl]-5,6-dimethyl-3H-isoindol-1-one?
The IUPAC name of 2-[3-amino-5-(4-methoxy-1-benzothiophen-3-yl)-3-methylpentyl]-5,6-dimethyl-3H-isoindol-1-one (CID 57033229) is 2-[3-amino-5-(4-methoxy-1-benzothiophen-3-yl)-3-methylpentyl]-5,6-dimethyl-3H-isoindol-1-one.
What is the SMILES notation for 2-[3-amino-5-(4-methoxy-1-benzothiophen-3-yl)-3-methylpentyl]-5,6-dimethyl-3H-isoindol-1-one?
The canonical SMILES for 2-[3-amino-5-(4-methoxy-1-benzothiophen-3-yl)-3-methylpentyl]-5,6-dimethyl-3H-isoindol-1-one is COc1cccc2scc(CCC(C)(N)CCN3Cc4cc(C)c(C)cc4C3=O)c12.
What is the InChIKey of 2-[3-amino-5-(4-methoxy-1-benzothiophen-3-yl)-3-methylpentyl]-5,6-dimethyl-3H-isoindol-1-one?
The InChIKey is WOLATYRREHYCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O2S/c1-16-12-19-14-27(24(28)20(19)13-17(16)2)11-10-25(3,26)9-8-18-15-30-22-7-5-6-21(29-4)23(18)22/h5-7,12-13,15H,8-11,14,26H2,1-4H3.
What are the key properties of 2-[3-amino-5-(4-methoxy-1-benzothiophen-3-yl)-3-methylpentyl]-5,6-dimethyl-3H-isoindol-1-one?
2-[3-amino-5-(4-methoxy-1-benzothiophen-3-yl)-3-methylpentyl]-5,6-dimethyl-3H-isoindol-1-one has a molecular weight of 422.59 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-5-(4-methoxy-1-benzothiophen-3-yl)-3-methylpentyl]-5,6-dimethyl-3H-isoindol-1-one is sourced from PubChem (CID 57033229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).