butan-2-yl 2-methyl-5-oxo-4-thiophen-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate

C19H23NO3S — CID 3668356

IUPACbutan-2-yl 2-methyl-5-oxo-4-thiophen-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCC(C)OC(=O)C1=C(C)NC2=CCCC(=O)C2C1c1cccs1
InChIInChI=1S/C19H23NO3S/c1-4-11(2)23-19(22)16-12(3)20-13-7-5-8-14(21)17(13)18(16)15-9-6-10-24-15/h6-7,9-11,17-18,20H,4-5,8H2,1-3H3
InChIKeyYQPOMDZEIYGHNA-UHFFFAOYSA-N
MW345.46 g/mol
LogP3.91
Rot. Bonds4

About butan-2-yl 2-methyl-5-oxo-4-thiophen-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate

butan-2-yl 2-methyl-5-oxo-4-thiophen-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 3668356) has the molecular formula C19H23NO3S and a molecular weight of 345.46 g/mol. Its IUPAC name is butan-2-yl 2-methyl-5-oxo-4-thiophen-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namebutan-2-yl 2-methyl-5-oxo-4-thiophen-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID3668356
Molecular FormulaC19H23NO3S
Molecular Weight345.46 g/mol
Exact Mass345.14
IUPAC Namebutan-2-yl 2-methyl-5-oxo-4-thiophen-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCC(C)OC(=O)C1=C(C)NC2=CCCC(=O)C2C1c1cccs1
InChIInChI=1S/C19H23NO3S/c1-4-11(2)23-19(22)16-12(3)20-13-7-5-8-14(21)17(13)18(16)15-9-6-10-24-15/h6-7,9-11,17-18,20H,4-5,8H2,1-3H3
InChIKeyYQPOMDZEIYGHNA-UHFFFAOYSA-N
XLogP3.91
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze butan-2-yl 2-methyl-5-oxo-4-thiophen-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl 2-methyl-5-oxo-4,7-dithiophen-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4751006
propan-2-yl 4-(2-chlorophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 3670987
propan-2-yl 4-(3-bromophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 3503357
methyl 2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4200119
ethyl 4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 3320281
methyl 2-methyl-5-oxo-4-(4-propan-2-ylphenyl)-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 5055791
methyl 2-methyl-5-oxo-4-thiophen-3-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4055941
cyclopentyl 2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4755503
methyl 4-(4-methoxycarbonylphenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 5069316
1,1,1-trifluoropropan-2-yl 6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 155529180
methyl 2-methyl-4-naphthalen-1-yl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4079042
propan-2-yl 4-(2-methoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 3617840

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-methyl-5-oxo-4-thiophen-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of butan-2-yl 2-methyl-5-oxo-4-thiophen-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate (CID 3668356) is butan-2-yl 2-methyl-5-oxo-4-thiophen-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for butan-2-yl 2-methyl-5-oxo-4-thiophen-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for butan-2-yl 2-methyl-5-oxo-4-thiophen-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate is CCC(C)OC(=O)C1=C(C)NC2=CCCC(=O)C2C1c1cccs1.
What is the InChIKey of butan-2-yl 2-methyl-5-oxo-4-thiophen-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is YQPOMDZEIYGHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3S/c1-4-11(2)23-19(22)16-12(3)20-13-7-5-8-14(21)17(13)18(16)15-9-6-10-24-15/h6-7,9-11,17-18,20H,4-5,8H2,1-3H3.
What are the key properties of butan-2-yl 2-methyl-5-oxo-4-thiophen-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate?
butan-2-yl 2-methyl-5-oxo-4-thiophen-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 345.46 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2-methyl-5-oxo-4-thiophen-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 3668356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).