benzene;methane;2-methylpropane;pentane;4-propan-2-ylcyclohexan-1-ol;1-(5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl)ethanone

C38H63NO2S — CID 155725705

IUPACbenzene;methane;2-methylpropane;pentane;4-propan-2-ylcyclohexan-1-ol;1-(5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl)ethanone
SMILESC.CC(=O)c1cc2cc3c(nc2s1)CCCC3.CC(C)C.CC(C)C1CCC(O)CC1.CCCCC.c1ccccc1
InChIInChI=1S/C13H13NOS.C9H18O.C6H6.C5H12.C4H10.CH4/c1-8(15)12-7-10-6-9-4-2-3-5-11(9)14-13(10)16-12;1-7(2)8-3-5-9(10)6-4-8;1-2-4-6-5-3-1;1-3-5-4-2;1-4(2)3;/h6-7H,2-5H2,1H3;7-10H,3-6H2,1-2H3;1-6H;3-5H2,1-2H3;4H,1-3H3;1H4
InChIKeySHYAONLWDKCMLP-UHFFFAOYSA-N
MW597.99 g/mol
LogP11.75
Rot. Bonds4

About benzene;methane;2-methylpropane;pentane;4-propan-2-ylcyclohexan-1-ol;1-(5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl)ethanone

benzene;methane;2-methylpropane;pentane;4-propan-2-ylcyclohexan-1-ol;1-(5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl)ethanone (PubChem CID 155725705) has the molecular formula C38H63NO2S and a molecular weight of 597.99 g/mol. Its IUPAC name is benzene;methane;2-methylpropane;pentane;4-propan-2-ylcyclohexan-1-ol;1-(5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl)ethanone.

Molecular Properties

Compound Namebenzene;methane;2-methylpropane;pentane;4-propan-2-ylcyclohexan-1-ol;1-(5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl)ethanone
PubChem CID155725705
Molecular FormulaC38H63NO2S
Molecular Weight597.99 g/mol
Exact Mass597.46
IUPAC Namebenzene;methane;2-methylpropane;pentane;4-propan-2-ylcyclohexan-1-ol;1-(5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl)ethanone
SMILESC.CC(=O)c1cc2cc3c(nc2s1)CCCC3.CC(C)C.CC(C)C1CCC(O)CC1.CCCCC.c1ccccc1
InChIInChI=1S/C13H13NOS.C9H18O.C6H6.C5H12.C4H10.CH4/c1-8(15)12-7-10-6-9-4-2-3-5-11(9)14-13(10)16-12;1-7(2)8-3-5-9(10)6-4-8;1-2-4-6-5-3-1;1-3-5-4-2;1-4(2)3;/h6-7H,2-5H2,1H3;7-10H,3-6H2,1-2H3;1-6H;3-5H2,1-2H3;4H,1-3H3;1H4
InChIKeySHYAONLWDKCMLP-UHFFFAOYSA-N
XLogP11.75
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.99
LogP ≤ 511.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzene;methane;2-methylpropane;pentane;4-propan-2-ylcyclohexan-1-ol;1-(5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl)ethanone with MolForge

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Related Compounds

6-propan-2-yl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylic acid
CID 143292511
acetylene;N-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide;2-methylpropane;5-methyl-2-propylhexan-1-ol
CID 155726008
2-methylpropane;(2E)-2-[(2-methyl-5,6,7,8-tetrahydroquinolin-3-yl)methylidene]hexanoic acid
CID 155725884
N-[3-(2,2-difluoropropylamino)propyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 155725761
11-tert-butyl-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-5-carboxamide
CID 11847751
butyl 5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxylate
CID 155320998
(6R)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylic acid
CID 69152451
3-amino-N-cyclohexyl-N-methyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 23887433
(2Z)-1-[(6S)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl]-2-ethylidene-3-phenyl-6-propyldecan-1-one
CID 155725723
6-tert-butyl-N-hydroxy-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide;6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylic acid
CID 158244889
2-propan-2-yl-5,6,7,8-tetrahydroquinoline-3-carboxylic acid
CID 84684770
6-tert-butyl-N-[(2S)-1-hydroxybutan-2-yl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 58749804

Frequently Asked Questions

What is the IUPAC name of benzene;methane;2-methylpropane;pentane;4-propan-2-ylcyclohexan-1-ol;1-(5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl)ethanone?
The IUPAC name of benzene;methane;2-methylpropane;pentane;4-propan-2-ylcyclohexan-1-ol;1-(5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl)ethanone (CID 155725705) is benzene;methane;2-methylpropane;pentane;4-propan-2-ylcyclohexan-1-ol;1-(5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl)ethanone.
What is the SMILES notation for benzene;methane;2-methylpropane;pentane;4-propan-2-ylcyclohexan-1-ol;1-(5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl)ethanone?
The canonical SMILES for benzene;methane;2-methylpropane;pentane;4-propan-2-ylcyclohexan-1-ol;1-(5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl)ethanone is C.CC(=O)c1cc2cc3c(nc2s1)CCCC3.CC(C)C.CC(C)C1CCC(O)CC1.CCCCC.c1ccccc1.
What is the InChIKey of benzene;methane;2-methylpropane;pentane;4-propan-2-ylcyclohexan-1-ol;1-(5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl)ethanone?
The InChIKey is SHYAONLWDKCMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NOS.C9H18O.C6H6.C5H12.C4H10.CH4/c1-8(15)12-7-10-6-9-4-2-3-5-11(9)14-13(10)16-12;1-7(2)8-3-5-9(10)6-4-8;1-2-4-6-5-3-1;1-3-5-4-2;1-4(2)3;/h6-7H,2-5H2,1H3;7-10H,3-6H2,1-2H3;1-6H;3-5H2,1-2H3;4H,1-3H3;1H4.
What are the key properties of benzene;methane;2-methylpropane;pentane;4-propan-2-ylcyclohexan-1-ol;1-(5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl)ethanone?
benzene;methane;2-methylpropane;pentane;4-propan-2-ylcyclohexan-1-ol;1-(5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl)ethanone has a molecular weight of 597.99 g/mol, XLogP of 11.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;methane;2-methylpropane;pentane;4-propan-2-ylcyclohexan-1-ol;1-(5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl)ethanone is sourced from PubChem (CID 155725705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).