N-[5-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-2-ethylhexyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide

C31H30ClFN6OS — CID 70311545

IUPACN-[5-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-2-ethylhexyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
SMILESCCC(CCC(C)c1nc(-c2cc3ccccc3[nH]2)c2c(N)nccn12)CNC(=O)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C31H30ClFN6OS/c1-3-18(16-36-31(40)28-25(32)21-11-10-20(33)15-24(21)41-28)9-8-17(2)30-38-26(27-29(34)35-12-13-39(27)30)23-14-19-6-4-5-7-22(19)37-23/h4-7,10-15,17-18,37H,3,8-9,16H2,1-2H3,(H2,34,35)(H,36,40)
InChIKeyLCZHSYAMMGWYCS-UHFFFAOYSA-N
MW589.14 g/mol
LogP7.81
Rot. Bonds9

About N-[5-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-2-ethylhexyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide

N-[5-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-2-ethylhexyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide (PubChem CID 70311545) has the molecular formula C31H30ClFN6OS and a molecular weight of 589.14 g/mol. Its IUPAC name is N-[5-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-2-ethylhexyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-2-ethylhexyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
PubChem CID70311545
Molecular FormulaC31H30ClFN6OS
Molecular Weight589.14 g/mol
Exact Mass588.19
IUPAC NameN-[5-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-2-ethylhexyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
SMILESCCC(CCC(C)c1nc(-c2cc3ccccc3[nH]2)c2c(N)nccn12)CNC(=O)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C31H30ClFN6OS/c1-3-18(16-36-31(40)28-25(32)21-11-10-20(33)15-24(21)41-28)9-8-17(2)30-38-26(27-29(34)35-12-13-39(27)30)23-14-19-6-4-5-7-22(19)37-23/h4-7,10-15,17-18,37H,3,8-9,16H2,1-2H3,(H2,34,35)(H,36,40)
InChIKeyLCZHSYAMMGWYCS-UHFFFAOYSA-N
XLogP7.81
TPSA101.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.14
LogP ≤ 57.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[5-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-2-ethylhexyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-2-ethylhexyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[5-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-2-ethylhexyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide (CID 70311545) is N-[5-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-2-ethylhexyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[5-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-2-ethylhexyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[5-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-2-ethylhexyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide is CCC(CCC(C)c1nc(-c2cc3ccccc3[nH]2)c2c(N)nccn12)CNC(=O)c1sc2cc(F)ccc2c1Cl.
What is the InChIKey of N-[5-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-2-ethylhexyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide?
The InChIKey is LCZHSYAMMGWYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClFN6OS/c1-3-18(16-36-31(40)28-25(32)21-11-10-20(33)15-24(21)41-28)9-8-17(2)30-38-26(27-29(34)35-12-13-39(27)30)23-14-19-6-4-5-7-22(19)37-23/h4-7,10-15,17-18,37H,3,8-9,16H2,1-2H3,(H2,34,35)(H,36,40).
What are the key properties of N-[5-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-2-ethylhexyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide?
N-[5-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-2-ethylhexyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide has a molecular weight of 589.14 g/mol, XLogP of 7.81, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-2-ethylhexyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 70311545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).