ethane;methane;2-methyl-4-propan-2-ylisoquinolin-1-one;3-propan-2-yl-1,2-benzoxazole;2-propan-2-ylthiophene

C39H66N2O2S — CID 159989065

IUPACethane;methane;2-methyl-4-propan-2-ylisoquinolin-1-one;3-propan-2-yl-1,2-benzoxazole;2-propan-2-ylthiophene
SMILESC.C.C.CC.CC.CC.CC(C)c1cccs1.CC(C)c1cn(C)c(=O)c2ccccc12.CC(C)c1noc2ccccc12
InChIInChI=1S/C13H15NO.C10H11NO.C7H10S.3C2H6.3CH4/c1-9(2)12-8-14(3)13(15)11-7-5-4-6-10(11)12;1-7(2)10-8-5-3-4-6-9(8)12-11-10;1-6(2)7-4-3-5-8-7;3*1-2;;;/h4-9H,1-3H3;3-7H,1-2H3;3-6H,1-2H3;3*1-2H3;3*1H4
InChIKeyOGSDKXDRPBOJHD-UHFFFAOYSA-N
MW627.04 g/mol
LogP13.47
Rot. Bonds3

About ethane;methane;2-methyl-4-propan-2-ylisoquinolin-1-one;3-propan-2-yl-1,2-benzoxazole;2-propan-2-ylthiophene

ethane;methane;2-methyl-4-propan-2-ylisoquinolin-1-one;3-propan-2-yl-1,2-benzoxazole;2-propan-2-ylthiophene (PubChem CID 159989065) has the molecular formula C39H66N2O2S and a molecular weight of 627.04 g/mol. Its IUPAC name is ethane;methane;2-methyl-4-propan-2-ylisoquinolin-1-one;3-propan-2-yl-1,2-benzoxazole;2-propan-2-ylthiophene.

Molecular Properties

Compound Nameethane;methane;2-methyl-4-propan-2-ylisoquinolin-1-one;3-propan-2-yl-1,2-benzoxazole;2-propan-2-ylthiophene
PubChem CID159989065
Molecular FormulaC39H66N2O2S
Molecular Weight627.04 g/mol
Exact Mass626.48
IUPAC Nameethane;methane;2-methyl-4-propan-2-ylisoquinolin-1-one;3-propan-2-yl-1,2-benzoxazole;2-propan-2-ylthiophene
SMILESC.C.C.CC.CC.CC.CC(C)c1cccs1.CC(C)c1cn(C)c(=O)c2ccccc12.CC(C)c1noc2ccccc12
InChIInChI=1S/C13H15NO.C10H11NO.C7H10S.3C2H6.3CH4/c1-9(2)12-8-14(3)13(15)11-7-5-4-6-10(11)12;1-7(2)10-8-5-3-4-6-9(8)12-11-10;1-6(2)7-4-3-5-8-7;3*1-2;;;/h4-9H,1-3H3;3-7H,1-2H3;3-6H,1-2H3;3*1-2H3;3*1H4
InChIKeyOGSDKXDRPBOJHD-UHFFFAOYSA-N
XLogP13.47
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.04
LogP ≤ 513.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-4-thiophen-2-ylisoquinolin-1-one
CID 134987161
1-(1,2-benzoxazol-3-yl)ethanesulfinamide
CID 166937430
1-methyl-3-(1-thiophen-2-ylethyl)indole
CID 23649825
1-methyl-3-[(1-methylindol-3-yl)-thiophen-2-ylmethyl]indole
CID 5087383
2-methyl-4-propan-2-yl-2,6-naphthyridin-1-one
CID 147727111
2-propan-2-ylthiophene
CID 178128598
1-(1,2-benzoxazol-3-yl)-2-methylpropane-1-sulfonamide
CID 162436350
3-[1-(1,2,4-triazol-1-yl)ethyl]-1,2-benzoxazole
CID 14575038
1-methyl-3-propan-2-ylindole
CID 10942942
1-methyl-3-[(S)-phenyl(thiophen-2-yl)methyl]indole
CID 92720063
2-pentan-3-yl-4-propan-2-ylisoquinolin-1-one
CID 155209766
2-methyl-4-thiophen-2-ylphthalazin-1-one
CID 17487388

Frequently Asked Questions

What is the IUPAC name of ethane;methane;2-methyl-4-propan-2-ylisoquinolin-1-one;3-propan-2-yl-1,2-benzoxazole;2-propan-2-ylthiophene?
The IUPAC name of ethane;methane;2-methyl-4-propan-2-ylisoquinolin-1-one;3-propan-2-yl-1,2-benzoxazole;2-propan-2-ylthiophene (CID 159989065) is ethane;methane;2-methyl-4-propan-2-ylisoquinolin-1-one;3-propan-2-yl-1,2-benzoxazole;2-propan-2-ylthiophene.
What is the SMILES notation for ethane;methane;2-methyl-4-propan-2-ylisoquinolin-1-one;3-propan-2-yl-1,2-benzoxazole;2-propan-2-ylthiophene?
The canonical SMILES for ethane;methane;2-methyl-4-propan-2-ylisoquinolin-1-one;3-propan-2-yl-1,2-benzoxazole;2-propan-2-ylthiophene is C.C.C.CC.CC.CC.CC(C)c1cccs1.CC(C)c1cn(C)c(=O)c2ccccc12.CC(C)c1noc2ccccc12.
What is the InChIKey of ethane;methane;2-methyl-4-propan-2-ylisoquinolin-1-one;3-propan-2-yl-1,2-benzoxazole;2-propan-2-ylthiophene?
The InChIKey is OGSDKXDRPBOJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO.C10H11NO.C7H10S.3C2H6.3CH4/c1-9(2)12-8-14(3)13(15)11-7-5-4-6-10(11)12;1-7(2)10-8-5-3-4-6-9(8)12-11-10;1-6(2)7-4-3-5-8-7;3*1-2;;;/h4-9H,1-3H3;3-7H,1-2H3;3-6H,1-2H3;3*1-2H3;3*1H4.
What are the key properties of ethane;methane;2-methyl-4-propan-2-ylisoquinolin-1-one;3-propan-2-yl-1,2-benzoxazole;2-propan-2-ylthiophene?
ethane;methane;2-methyl-4-propan-2-ylisoquinolin-1-one;3-propan-2-yl-1,2-benzoxazole;2-propan-2-ylthiophene has a molecular weight of 627.04 g/mol, XLogP of 13.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methane;2-methyl-4-propan-2-ylisoquinolin-1-one;3-propan-2-yl-1,2-benzoxazole;2-propan-2-ylthiophene is sourced from PubChem (CID 159989065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).