ethane;N-[(6-methoxy-3-pyridinyl)-pyridin-3-ylmethyl]-8-(3-methyl-1-benzothiophen-5-yl)quinoxalin-6-amine

C31H29N5OS — CID 145185261

IUPACethane;N-[(6-methoxy-3-pyridinyl)-pyridin-3-ylmethyl]-8-(3-methyl-1-benzothiophen-5-yl)quinoxalin-6-amine
SMILESCC.COc1ccc(C(Nc2cc(-c3ccc4scc(C)c4c3)c3nccnc3c2)c2cccnc2)cn1
InChIInChI=1S/C29H23N5OS.C2H6/c1-18-17-36-26-7-5-19(12-23(18)26)24-13-22(14-25-29(24)32-11-10-31-25)34-28(20-4-3-9-30-15-20)21-6-8-27(35-2)33-16-21;1-2/h3-17,28,34H,1-2H3;1-2H3
InChIKeyYUVUAKBZUBQURB-UHFFFAOYSA-N
MW519.67 g/mol
LogP7.85
Rot. Bonds6

About ethane;N-[(6-methoxy-3-pyridinyl)-pyridin-3-ylmethyl]-8-(3-methyl-1-benzothiophen-5-yl)quinoxalin-6-amine

ethane;N-[(6-methoxy-3-pyridinyl)-pyridin-3-ylmethyl]-8-(3-methyl-1-benzothiophen-5-yl)quinoxalin-6-amine (PubChem CID 145185261) has the molecular formula C31H29N5OS and a molecular weight of 519.67 g/mol. Its IUPAC name is ethane;N-[(6-methoxy-3-pyridinyl)-pyridin-3-ylmethyl]-8-(3-methyl-1-benzothiophen-5-yl)quinoxalin-6-amine.

Molecular Properties

Compound Nameethane;N-[(6-methoxy-3-pyridinyl)-pyridin-3-ylmethyl]-8-(3-methyl-1-benzothiophen-5-yl)quinoxalin-6-amine
PubChem CID145185261
Molecular FormulaC31H29N5OS
Molecular Weight519.67 g/mol
Exact Mass519.21
IUPAC Nameethane;N-[(6-methoxy-3-pyridinyl)-pyridin-3-ylmethyl]-8-(3-methyl-1-benzothiophen-5-yl)quinoxalin-6-amine
SMILESCC.COc1ccc(C(Nc2cc(-c3ccc4scc(C)c4c3)c3nccnc3c2)c2cccnc2)cn1
InChIInChI=1S/C29H23N5OS.C2H6/c1-18-17-36-26-7-5-19(12-23(18)26)24-13-22(14-25-29(24)32-11-10-31-25)34-28(20-4-3-9-30-15-20)21-6-8-27(35-2)33-16-21;1-2/h3-17,28,34H,1-2H3;1-2H3
InChIKeyYUVUAKBZUBQURB-UHFFFAOYSA-N
XLogP7.85
TPSA72.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.67
LogP ≤ 57.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethane;N-[(6-methoxy-3-pyridinyl)-pyridin-3-ylmethyl]-8-(3-methyl-1-benzothiophen-5-yl)quinoxalin-6-amine with MolForge

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Launch Full Analysis

Related Compounds

N-[(S)-(6-methoxy-3-pyridinyl)-pyridin-3-ylmethyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine
CID 122689216
N-(3,4-dihydro-2H-1,4-benzothiazin-6-ylmethyl)-2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-amine
CID 11948377
N-[(7-fluoro-3,4-dihydro-2H-1,4-benzothiazin-6-yl)methyl]-2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-amine
CID 59560623
1-(7-methoxy-2-thiophen-3-ylquinolin-3-yl)-N-[(5-methylpyrazin-2-yl)methyl]methanamine
CID 59804078
9-N-(3-methoxyphenyl)thieno[2,3-f]quinoline-8,9-diamine
CID 71154159
8-Methoxy-1-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-[1]benzothiolo[3,2-c]pyridine
CID 90050097
N-[(R)-(6-methoxy-3-pyridinyl)-pyridin-3-ylmethyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine
CID 122688927
N-[bis(6-methoxy-3-pyridinyl)methyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine
CID 122688959
5-[7-[[(6-Methoxy-3-pyridinyl)-pyridin-3-ylmethyl]amino]quinoxalin-5-yl]-1,3-benzothiazol-2-amine
CID 122689028
N-[(6-methoxy-3-pyridinyl)-pyridin-3-ylmethyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine
CID 122689038
1-[4-[[[8-(2-Amino-1,3-benzothiazol-5-yl)quinoxalin-6-yl]amino]-(6-methoxy-3-pyridinyl)methyl]piperidin-1-yl]ethanone
CID 122689076
N-[(6-methoxy-3-pyridinyl)-(3-methyltriazol-4-yl)methyl]-8-(3-methyl-1-benzothiophen-5-yl)quinoxalin-6-amine
CID 122689083

Frequently Asked Questions

What is the IUPAC name of ethane;N-[(6-methoxy-3-pyridinyl)-pyridin-3-ylmethyl]-8-(3-methyl-1-benzothiophen-5-yl)quinoxalin-6-amine?
The IUPAC name of ethane;N-[(6-methoxy-3-pyridinyl)-pyridin-3-ylmethyl]-8-(3-methyl-1-benzothiophen-5-yl)quinoxalin-6-amine (CID 145185261) is ethane;N-[(6-methoxy-3-pyridinyl)-pyridin-3-ylmethyl]-8-(3-methyl-1-benzothiophen-5-yl)quinoxalin-6-amine.
What is the SMILES notation for ethane;N-[(6-methoxy-3-pyridinyl)-pyridin-3-ylmethyl]-8-(3-methyl-1-benzothiophen-5-yl)quinoxalin-6-amine?
The canonical SMILES for ethane;N-[(6-methoxy-3-pyridinyl)-pyridin-3-ylmethyl]-8-(3-methyl-1-benzothiophen-5-yl)quinoxalin-6-amine is CC.COc1ccc(C(Nc2cc(-c3ccc4scc(C)c4c3)c3nccnc3c2)c2cccnc2)cn1.
What is the InChIKey of ethane;N-[(6-methoxy-3-pyridinyl)-pyridin-3-ylmethyl]-8-(3-methyl-1-benzothiophen-5-yl)quinoxalin-6-amine?
The InChIKey is YUVUAKBZUBQURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N5OS.C2H6/c1-18-17-36-26-7-5-19(12-23(18)26)24-13-22(14-25-29(24)32-11-10-31-25)34-28(20-4-3-9-30-15-20)21-6-8-27(35-2)33-16-21;1-2/h3-17,28,34H,1-2H3;1-2H3.
What are the key properties of ethane;N-[(6-methoxy-3-pyridinyl)-pyridin-3-ylmethyl]-8-(3-methyl-1-benzothiophen-5-yl)quinoxalin-6-amine?
ethane;N-[(6-methoxy-3-pyridinyl)-pyridin-3-ylmethyl]-8-(3-methyl-1-benzothiophen-5-yl)quinoxalin-6-amine has a molecular weight of 519.67 g/mol, XLogP of 7.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(6-methoxy-3-pyridinyl)-pyridin-3-ylmethyl]-8-(3-methyl-1-benzothiophen-5-yl)quinoxalin-6-amine is sourced from PubChem (CID 145185261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).