2-methoxy-2-methylpropane;2-[2,6,9-trimethyl-8-(4-methylphenyl)-5-methylsulfanyl-4H-thieno[2,3-c]quinolin-7-yl]acetic acid

C29H37NO3S2 — CID 144932402

IUPAC2-methoxy-2-methylpropane;2-[2,6,9-trimethyl-8-(4-methylphenyl)-5-methylsulfanyl-4H-thieno[2,3-c]quinolin-7-yl]acetic acid
SMILESCOC(C)(C)C.CSN1Cc2sc(C)cc2-c2c(C)c(-c3ccc(C)cc3)c(CC(=O)O)c(C)c21
InChIInChI=1S/C24H25NO2S2.C5H12O/c1-13-6-8-17(9-7-13)22-16(4)23-19-10-14(2)29-20(19)12-25(28-5)24(23)15(3)18(22)11-21(26)27;1-5(2,3)6-4/h6-10H,11-12H2,1-5H3,(H,26,27);1-4H3
InChIKeyVMJDCLSMAKZHEH-UHFFFAOYSA-N
MW511.75 g/mol
LogP7.97
Rot. Bonds4

About 2-methoxy-2-methylpropane;2-[2,6,9-trimethyl-8-(4-methylphenyl)-5-methylsulfanyl-4H-thieno[2,3-c]quinolin-7-yl]acetic acid

2-methoxy-2-methylpropane;2-[2,6,9-trimethyl-8-(4-methylphenyl)-5-methylsulfanyl-4H-thieno[2,3-c]quinolin-7-yl]acetic acid (PubChem CID 144932402) has the molecular formula C29H37NO3S2 and a molecular weight of 511.75 g/mol. Its IUPAC name is 2-methoxy-2-methylpropane;2-[2,6,9-trimethyl-8-(4-methylphenyl)-5-methylsulfanyl-4H-thieno[2,3-c]quinolin-7-yl]acetic acid.

Molecular Properties

Compound Name2-methoxy-2-methylpropane;2-[2,6,9-trimethyl-8-(4-methylphenyl)-5-methylsulfanyl-4H-thieno[2,3-c]quinolin-7-yl]acetic acid
PubChem CID144932402
Molecular FormulaC29H37NO3S2
Molecular Weight511.75 g/mol
Exact Mass511.22
IUPAC Name2-methoxy-2-methylpropane;2-[2,6,9-trimethyl-8-(4-methylphenyl)-5-methylsulfanyl-4H-thieno[2,3-c]quinolin-7-yl]acetic acid
SMILESCOC(C)(C)C.CSN1Cc2sc(C)cc2-c2c(C)c(-c3ccc(C)cc3)c(CC(=O)O)c(C)c21
InChIInChI=1S/C24H25NO2S2.C5H12O/c1-13-6-8-17(9-7-13)22-16(4)23-19-10-14(2)29-20(19)12-25(28-5)24(23)15(3)18(22)11-21(26)27;1-5(2,3)6-4/h6-10H,11-12H2,1-5H3,(H,26,27);1-4H3
InChIKeyVMJDCLSMAKZHEH-UHFFFAOYSA-N
XLogP7.97
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.75
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol;propane
CID 144932178
2-[8-[2-(dimethylcarbamoyl)phenyl]-1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol
CID 144932264
2-[9-(dimethylaminosulfanylamino)-1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid
CID 144931409
2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-9-(4-phenylbutoxy)-6H-phenanthridin-3-yl]acetic acid
CID 144931935
2-[7,10-dimethyl-9-(4-methylphenyl)-6-methylsulfanyl-4-(trifluoromethyl)-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid;2-methylpropan-2-ol
CID 144676448
2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-8-(pyrazin-2-ylamino)-6H-phenanthridin-3-yl]acetic acid
CID 144931460
2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-9-(3-phenylmorpholin-4-yl)-6H-phenanthridin-3-yl]acetic acid;ethane;2-methylpropan-2-ol
CID 144931710
2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-9-(spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)-6H-phenanthridin-3-yl]acetic acid
CID 144931741
2-methylpropan-2-ol;2-[(4S)-4,6,9-trimethyl-8-(4-methylphenyl)-5-methylsulfanyl-2-phenyl-4H-furo[2,3-c]quinolin-7-yl]acetic acid
CID 144931736
2-[1,4-dimethyl-8-[(4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl)amino]-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol
CID 144931883
2-[3,7,10-trimethyl-9-(4-methylphenyl)-6-methylsulfonyl-5H-benzo[f][1,7]naphthyridin-8-yl]acetic acid
CID 118563156
2-[(6S)-1,4-dimethyl-2-(4-methylphenyl)-6-(2-methylpropyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid
CID 144931913

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-2-methylpropane;2-[2,6,9-trimethyl-8-(4-methylphenyl)-5-methylsulfanyl-4H-thieno[2,3-c]quinolin-7-yl]acetic acid?
The IUPAC name of 2-methoxy-2-methylpropane;2-[2,6,9-trimethyl-8-(4-methylphenyl)-5-methylsulfanyl-4H-thieno[2,3-c]quinolin-7-yl]acetic acid (CID 144932402) is 2-methoxy-2-methylpropane;2-[2,6,9-trimethyl-8-(4-methylphenyl)-5-methylsulfanyl-4H-thieno[2,3-c]quinolin-7-yl]acetic acid.
What is the SMILES notation for 2-methoxy-2-methylpropane;2-[2,6,9-trimethyl-8-(4-methylphenyl)-5-methylsulfanyl-4H-thieno[2,3-c]quinolin-7-yl]acetic acid?
The canonical SMILES for 2-methoxy-2-methylpropane;2-[2,6,9-trimethyl-8-(4-methylphenyl)-5-methylsulfanyl-4H-thieno[2,3-c]quinolin-7-yl]acetic acid is COC(C)(C)C.CSN1Cc2sc(C)cc2-c2c(C)c(-c3ccc(C)cc3)c(CC(=O)O)c(C)c21.
What is the InChIKey of 2-methoxy-2-methylpropane;2-[2,6,9-trimethyl-8-(4-methylphenyl)-5-methylsulfanyl-4H-thieno[2,3-c]quinolin-7-yl]acetic acid?
The InChIKey is VMJDCLSMAKZHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO2S2.C5H12O/c1-13-6-8-17(9-7-13)22-16(4)23-19-10-14(2)29-20(19)12-25(28-5)24(23)15(3)18(22)11-21(26)27;1-5(2,3)6-4/h6-10H,11-12H2,1-5H3,(H,26,27);1-4H3.
What are the key properties of 2-methoxy-2-methylpropane;2-[2,6,9-trimethyl-8-(4-methylphenyl)-5-methylsulfanyl-4H-thieno[2,3-c]quinolin-7-yl]acetic acid?
2-methoxy-2-methylpropane;2-[2,6,9-trimethyl-8-(4-methylphenyl)-5-methylsulfanyl-4H-thieno[2,3-c]quinolin-7-yl]acetic acid has a molecular weight of 511.75 g/mol, XLogP of 7.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-2-methylpropane;2-[2,6,9-trimethyl-8-(4-methylphenyl)-5-methylsulfanyl-4H-thieno[2,3-c]quinolin-7-yl]acetic acid is sourced from PubChem (CID 144932402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).