methyl 4-(4-bromo-5-methylthiophen-2-yl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate

C19H22BrNO3S — CID 4751623

IUPACmethyl 4-(4-bromo-5-methylthiophen-2-yl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=CC(C)(C)CC(=O)C2C1c1cc(Br)c(C)s1
InChIInChI=1S/C19H22BrNO3S/c1-9-15(18(23)24-5)17(14-6-11(20)10(2)25-14)16-12(21-9)7-19(3,4)8-13(16)22/h6-7,16-17,21H,8H2,1-5H3
InChIKeyLWLGGQBTDIIAAH-UHFFFAOYSA-N
MW424.36 g/mol
LogP4.45
Rot. Bonds2

About methyl 4-(4-bromo-5-methylthiophen-2-yl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate

methyl 4-(4-bromo-5-methylthiophen-2-yl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate (PubChem CID 4751623) has the molecular formula C19H22BrNO3S and a molecular weight of 424.36 g/mol. Its IUPAC name is methyl 4-(4-bromo-5-methylthiophen-2-yl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-bromo-5-methylthiophen-2-yl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
PubChem CID4751623
Molecular FormulaC19H22BrNO3S
Molecular Weight424.36 g/mol
Exact Mass423.05
IUPAC Namemethyl 4-(4-bromo-5-methylthiophen-2-yl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=CC(C)(C)CC(=O)C2C1c1cc(Br)c(C)s1
InChIInChI=1S/C19H22BrNO3S/c1-9-15(18(23)24-5)17(14-6-11(20)10(2)25-14)16-12(21-9)7-19(3,4)8-13(16)22/h6-7,16-17,21H,8H2,1-5H3
InChIKeyLWLGGQBTDIIAAH-UHFFFAOYSA-N
XLogP4.45
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.36
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-(4-bromo-5-methylthiophen-2-yl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate with MolForge

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Related Compounds

methyl 4-(4,5-dimethoxy-2-nitrophenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
CID 3589801
methyl 4-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
CID 4747939
methyl 4-[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
CID 4748053
propan-2-yl 4-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
CID 4753351
benzyl 4-(3-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
CID 5121806
methyl (4S)-4-(4-bromo-5-ethylthiophen-2-yl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7910311
methyl 2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4200119
oxolan-2-ylmethyl 2,7,7-trimethyl-5-oxo-4-thiophen-2-yl-1,4,4a,6-tetrahydroquinoline-3-carboxylate
CID 4750576
ethyl 2,7,7-trimethyl-5-oxo-4-pyridin-1-ium-2-yl-1,4,4a,6-tetrahydroquinoline-3-carboxylate
CID 4187285
2-phenylethyl 4-(2,4-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
CID 3552471
benzyl 4-(4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
CID 3608071
oxolan-2-ylmethyl 4-(3-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
CID 5099714

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-bromo-5-methylthiophen-2-yl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate?
The IUPAC name of methyl 4-(4-bromo-5-methylthiophen-2-yl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate (CID 4751623) is methyl 4-(4-bromo-5-methylthiophen-2-yl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for methyl 4-(4-bromo-5-methylthiophen-2-yl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for methyl 4-(4-bromo-5-methylthiophen-2-yl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate is COC(=O)C1=C(C)NC2=CC(C)(C)CC(=O)C2C1c1cc(Br)c(C)s1.
What is the InChIKey of methyl 4-(4-bromo-5-methylthiophen-2-yl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate?
The InChIKey is LWLGGQBTDIIAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrNO3S/c1-9-15(18(23)24-5)17(14-6-11(20)10(2)25-14)16-12(21-9)7-19(3,4)8-13(16)22/h6-7,16-17,21H,8H2,1-5H3.
What are the key properties of methyl 4-(4-bromo-5-methylthiophen-2-yl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate?
methyl 4-(4-bromo-5-methylthiophen-2-yl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate has a molecular weight of 424.36 g/mol, XLogP of 4.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-bromo-5-methylthiophen-2-yl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 4751623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).