methyl (4S)-4-(4-bromo-5-ethylthiophen-2-yl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate

C20H24BrNO3S — CID 7910311

IUPACmethyl (4S)-4-(4-bromo-5-ethylthiophen-2-yl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCc1sc([C@@H]2C(C(=O)OC)=C(C)N=C3CC(C)(C)CC(=O)C32)cc1Br
InChIInChI=1S/C20H24BrNO3S/c1-6-14-11(21)7-15(26-14)18-16(19(24)25-5)10(2)22-12-8-20(3,4)9-13(23)17(12)18/h7,17-18H,6,8-9H2,1-5H3/t17?,18-/m1/s1
InChIKeyBTYBUWGKBBUQSS-QRWMCTBCSA-N
MW438.39 g/mol
LogP5.06
Rot. Bonds3

About methyl (4S)-4-(4-bromo-5-ethylthiophen-2-yl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate

methyl (4S)-4-(4-bromo-5-ethylthiophen-2-yl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 7910311) has the molecular formula C20H24BrNO3S and a molecular weight of 438.39 g/mol. Its IUPAC name is methyl (4S)-4-(4-bromo-5-ethylthiophen-2-yl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-4-(4-bromo-5-ethylthiophen-2-yl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID7910311
Molecular FormulaC20H24BrNO3S
Molecular Weight438.39 g/mol
Exact Mass437.07
IUPAC Namemethyl (4S)-4-(4-bromo-5-ethylthiophen-2-yl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCc1sc([C@@H]2C(C(=O)OC)=C(C)N=C3CC(C)(C)CC(=O)C32)cc1Br
InChIInChI=1S/C20H24BrNO3S/c1-6-14-11(21)7-15(26-14)18-16(19(24)25-5)10(2)22-12-8-20(3,4)9-13(23)17(12)18/h7,17-18H,6,8-9H2,1-5H3/t17?,18-/m1/s1
InChIKeyBTYBUWGKBBUQSS-QRWMCTBCSA-N
XLogP5.06
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.39
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (4S)-4-(4-bromo-5-ethylthiophen-2-yl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate with MolForge

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Related Compounds

methyl 4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 90744280
methyl (4S)-4-(3-methoxy-4-propoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7085940
methyl 2,7,7-trimethyl-5-oxo-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 91320725
methyl (4S)-4-[4-(cyclopropanecarbonyloxy)-3-ethoxyphenyl]-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 6959964
prop-2-enyl (4R,4aR)-4-(2-bromo-4,5-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7012983
2-ethylsulfanylethyl (4S,4aS)-2,7,7-trimethyl-4-(5-methylthiophen-2-yl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 11896258
4-(6-bromo-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylic acid
CID 91310816
methyl (4R)-2,7,7-trimethyl-4-[5-(4-methylphenyl)furan-2-yl]-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7103338
propyl (4S,4aS)-2,7,7-trimethyl-5-oxo-4-pyridin-4-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7315077
cyclopentyl (4S)-4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7080026
2-ethylsulfanylethyl (4S)-4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7103532
ethyl (4R,4aR)-4-(4-acetyloxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7321567

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-(4-bromo-5-ethylthiophen-2-yl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of methyl (4S)-4-(4-bromo-5-ethylthiophen-2-yl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate (CID 7910311) is methyl (4S)-4-(4-bromo-5-ethylthiophen-2-yl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for methyl (4S)-4-(4-bromo-5-ethylthiophen-2-yl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for methyl (4S)-4-(4-bromo-5-ethylthiophen-2-yl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate is CCc1sc([C@@H]2C(C(=O)OC)=C(C)N=C3CC(C)(C)CC(=O)C32)cc1Br.
What is the InChIKey of methyl (4S)-4-(4-bromo-5-ethylthiophen-2-yl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is BTYBUWGKBBUQSS-QRWMCTBCSA-N. The full InChI is InChI=1S/C20H24BrNO3S/c1-6-14-11(21)7-15(26-14)18-16(19(24)25-5)10(2)22-12-8-20(3,4)9-13(23)17(12)18/h7,17-18H,6,8-9H2,1-5H3/t17?,18-/m1/s1.
What are the key properties of methyl (4S)-4-(4-bromo-5-ethylthiophen-2-yl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate?
methyl (4S)-4-(4-bromo-5-ethylthiophen-2-yl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 438.39 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-(4-bromo-5-ethylthiophen-2-yl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 7910311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).