2-[3-amino-3-methyl-5-(5-methyl-1-benzothiophen-3-yl)pentyl]-5,6-dimethyl-3H-isoindol-1-one

C25H30N2OS — CID 57099410

IUPAC2-[3-amino-3-methyl-5-(5-methyl-1-benzothiophen-3-yl)pentyl]-5,6-dimethyl-3H-isoindol-1-one
SMILESCc1ccc2scc(CCC(C)(N)CCN3Cc4cc(C)c(C)cc4C3=O)c2c1
InChIInChI=1S/C25H30N2OS/c1-16-5-6-23-21(11-16)19(15-29-23)7-8-25(4,26)9-10-27-14-20-12-17(2)18(3)13-22(20)24(27)28/h5-6,11-13,15H,7-10,14,26H2,1-4H3
InChIKeySOKXHUWKJXOLOI-UHFFFAOYSA-N
MW406.60 g/mol
LogP5.52
Rot. Bonds6

About 2-[3-amino-3-methyl-5-(5-methyl-1-benzothiophen-3-yl)pentyl]-5,6-dimethyl-3H-isoindol-1-one

2-[3-amino-3-methyl-5-(5-methyl-1-benzothiophen-3-yl)pentyl]-5,6-dimethyl-3H-isoindol-1-one (PubChem CID 57099410) has the molecular formula C25H30N2OS and a molecular weight of 406.60 g/mol. Its IUPAC name is 2-[3-amino-3-methyl-5-(5-methyl-1-benzothiophen-3-yl)pentyl]-5,6-dimethyl-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[3-amino-3-methyl-5-(5-methyl-1-benzothiophen-3-yl)pentyl]-5,6-dimethyl-3H-isoindol-1-one
PubChem CID57099410
Molecular FormulaC25H30N2OS
Molecular Weight406.60 g/mol
Exact Mass406.21
IUPAC Name2-[3-amino-3-methyl-5-(5-methyl-1-benzothiophen-3-yl)pentyl]-5,6-dimethyl-3H-isoindol-1-one
SMILESCc1ccc2scc(CCC(C)(N)CCN3Cc4cc(C)c(C)cc4C3=O)c2c1
InChIInChI=1S/C25H30N2OS/c1-16-5-6-23-21(11-16)19(15-29-23)7-8-25(4,26)9-10-27-14-20-12-17(2)18(3)13-22(20)24(27)28/h5-6,11-13,15H,7-10,14,26H2,1-4H3
InChIKeySOKXHUWKJXOLOI-UHFFFAOYSA-N
XLogP5.52
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.60
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[3-amino-3-methyl-5-(5-methyl-1-benzothiophen-3-yl)pentyl]-5,6-dimethyl-3H-isoindol-1-one with MolForge

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Related Compounds

3-Thia-13-azahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaen-14-one
CID 16105508
3-Thia-13-azahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaen-12-one
CID 16105509
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CID 9551005
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2-[1-[1-(5-phenyl-1-benzothiophene-2-carbonyl)azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one
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3-oxo-2-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-1H-isoindole-4-carboxamide
CID 73776938
3-oxo-2-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-1H-isoindole-4-carboxamide
CID 73776942
N-((S)-1-Benzyl-pyrrolidin-3-yl)-4-thiophen-3-yl-benzamide
CID 44394666
N-((R)-1-Benzyl-pyrrolidin-3-yl)-3-thiophen-3-yl-benzamide
CID 44394667
N-((S)-1-Benzyl-pyrrolidin-3-yl)-3-thiophen-3-yl-benzamide
CID 44394742
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Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-3-methyl-5-(5-methyl-1-benzothiophen-3-yl)pentyl]-5,6-dimethyl-3H-isoindol-1-one?
The IUPAC name of 2-[3-amino-3-methyl-5-(5-methyl-1-benzothiophen-3-yl)pentyl]-5,6-dimethyl-3H-isoindol-1-one (CID 57099410) is 2-[3-amino-3-methyl-5-(5-methyl-1-benzothiophen-3-yl)pentyl]-5,6-dimethyl-3H-isoindol-1-one.
What is the SMILES notation for 2-[3-amino-3-methyl-5-(5-methyl-1-benzothiophen-3-yl)pentyl]-5,6-dimethyl-3H-isoindol-1-one?
The canonical SMILES for 2-[3-amino-3-methyl-5-(5-methyl-1-benzothiophen-3-yl)pentyl]-5,6-dimethyl-3H-isoindol-1-one is Cc1ccc2scc(CCC(C)(N)CCN3Cc4cc(C)c(C)cc4C3=O)c2c1.
What is the InChIKey of 2-[3-amino-3-methyl-5-(5-methyl-1-benzothiophen-3-yl)pentyl]-5,6-dimethyl-3H-isoindol-1-one?
The InChIKey is SOKXHUWKJXOLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2OS/c1-16-5-6-23-21(11-16)19(15-29-23)7-8-25(4,26)9-10-27-14-20-12-17(2)18(3)13-22(20)24(27)28/h5-6,11-13,15H,7-10,14,26H2,1-4H3.
What are the key properties of 2-[3-amino-3-methyl-5-(5-methyl-1-benzothiophen-3-yl)pentyl]-5,6-dimethyl-3H-isoindol-1-one?
2-[3-amino-3-methyl-5-(5-methyl-1-benzothiophen-3-yl)pentyl]-5,6-dimethyl-3H-isoindol-1-one has a molecular weight of 406.60 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-3-methyl-5-(5-methyl-1-benzothiophen-3-yl)pentyl]-5,6-dimethyl-3H-isoindol-1-one is sourced from PubChem (CID 57099410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).