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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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylthiophene-2-carboxamide
CID 1246974
Methyl 3-(3,4-dimethoxyphenyl)-3-[(2-thienylcarbonyl)amino]propanoate
CID 3382837
N-[1-(3,4-diethoxyphenyl)ethyl]-2-thiophenecarboxamide
CID 5013707
N-butan-2-yl-6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 11957264
N-{[3-(5-{[(3S)-3-methyl-1-piperazinyl]methyl}-2-thienyl)phenyl]methyl}-1,3-benzodioxole-5-carboxamide
CID 44573305
N-[1-(1,3-benzodioxol-5-yl)ethyl]-5-methyl-2-thiophenecarboxamide
CID 4243180
3,4,5-trimethoxy-N-[2-(2-thienyl)ethyl]benzamide
CID 27770210
3,4-dimethoxy-N-(2-phenylsulfanylethyl)benzamide
CID 2278966
N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-3,4,5-trimethoxybenzamide
CID 2390489
6,7-Dimethoxy-1-methyl-2-(2-thienylcarbonyl)-1,2,3,4-tetrahydroisoquinoline
CID 2812727
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-thiophenecarboxamide
CID 2971494
N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-methoxy-4-propoxybenzamide
CID 4876343

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).