2-(3-amino-5-thiophen-3-ylpentyl)-5,6-dimethoxy-3H-isoindol-1-one

C19H24N2O3S — CID 57104406

IUPAC2-(3-amino-5-thiophen-3-ylpentyl)-5,6-dimethoxy-3H-isoindol-1-one
SMILESCOc1cc2c(cc1OC)C(=O)N(CCC(N)CCc1ccsc1)C2
InChIInChI=1S/C19H24N2O3S/c1-23-17-9-14-11-21(19(22)16(14)10-18(17)24-2)7-5-15(20)4-3-13-6-8-25-12-13/h6,8-10,12,15H,3-5,7,11,20H2,1-2H3
InChIKeySBYFEPZSDOMKSW-UHFFFAOYSA-N
MW360.48 g/mol
LogP3.07
Rot. Bonds8

About 2-(3-amino-5-thiophen-3-ylpentyl)-5,6-dimethoxy-3H-isoindol-1-one

2-(3-amino-5-thiophen-3-ylpentyl)-5,6-dimethoxy-3H-isoindol-1-one (PubChem CID 57104406) has the molecular formula C19H24N2O3S and a molecular weight of 360.48 g/mol. Its IUPAC name is 2-(3-amino-5-thiophen-3-ylpentyl)-5,6-dimethoxy-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(3-amino-5-thiophen-3-ylpentyl)-5,6-dimethoxy-3H-isoindol-1-one
PubChem CID57104406
Molecular FormulaC19H24N2O3S
Molecular Weight360.48 g/mol
Exact Mass360.15
IUPAC Name2-(3-amino-5-thiophen-3-ylpentyl)-5,6-dimethoxy-3H-isoindol-1-one
SMILESCOc1cc2c(cc1OC)C(=O)N(CCC(N)CCc1ccsc1)C2
InChIInChI=1S/C19H24N2O3S/c1-23-17-9-14-11-21(19(22)16(14)10-18(17)24-2)7-5-15(20)4-3-13-6-8-25-12-13/h6,8-10,12,15H,3-5,7,11,20H2,1-2H3
InChIKeySBYFEPZSDOMKSW-UHFFFAOYSA-N
XLogP3.07
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-5-thiophen-3-ylpentyl)-5,6-dimethoxy-3H-isoindol-1-one?
The IUPAC name of 2-(3-amino-5-thiophen-3-ylpentyl)-5,6-dimethoxy-3H-isoindol-1-one (CID 57104406) is 2-(3-amino-5-thiophen-3-ylpentyl)-5,6-dimethoxy-3H-isoindol-1-one.
What is the SMILES notation for 2-(3-amino-5-thiophen-3-ylpentyl)-5,6-dimethoxy-3H-isoindol-1-one?
The canonical SMILES for 2-(3-amino-5-thiophen-3-ylpentyl)-5,6-dimethoxy-3H-isoindol-1-one is COc1cc2c(cc1OC)C(=O)N(CCC(N)CCc1ccsc1)C2.
What is the InChIKey of 2-(3-amino-5-thiophen-3-ylpentyl)-5,6-dimethoxy-3H-isoindol-1-one?
The InChIKey is SBYFEPZSDOMKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3S/c1-23-17-9-14-11-21(19(22)16(14)10-18(17)24-2)7-5-15(20)4-3-13-6-8-25-12-13/h6,8-10,12,15H,3-5,7,11,20H2,1-2H3.
What are the key properties of 2-(3-amino-5-thiophen-3-ylpentyl)-5,6-dimethoxy-3H-isoindol-1-one?
2-(3-amino-5-thiophen-3-ylpentyl)-5,6-dimethoxy-3H-isoindol-1-one has a molecular weight of 360.48 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-5-thiophen-3-ylpentyl)-5,6-dimethoxy-3H-isoindol-1-one is sourced from PubChem (CID 57104406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).