propan-2-yl 2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C18H21NO3S — CID 2869648

IUPACpropan-2-yl 2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2cccs2)C2=C(CCCC2=O)N1
InChIInChI=1S/C18H21NO3S/c1-10(2)22-18(21)15-11(3)19-12-6-4-7-13(20)16(12)17(15)14-8-5-9-23-14/h5,8-10,17,19H,4,6-7H2,1-3H3
InChIKeyBUWFHEWUOJLLPD-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.67
Rot. Bonds3

About propan-2-yl 2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

propan-2-yl 2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 2869648) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is propan-2-yl 2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID2869648
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Namepropan-2-yl 2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2cccs2)C2=C(CCCC2=O)N1
InChIInChI=1S/C18H21NO3S/c1-10(2)22-18(21)15-11(3)19-12-6-4-7-13(20)16(12)17(15)14-8-5-9-23-14/h5,8-10,17,19H,4,6-7H2,1-3H3
InChIKeyBUWFHEWUOJLLPD-UHFFFAOYSA-N
XLogP3.67
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of propan-2-yl 2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 2869648) is propan-2-yl 2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for propan-2-yl 2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC1=C(C(=O)OC(C)C)C(c2cccs2)C2=C(CCCC2=O)N1.
What is the InChIKey of propan-2-yl 2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is BUWFHEWUOJLLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-10(2)22-18(21)15-11(3)19-12-6-4-7-13(20)16(12)17(15)14-8-5-9-23-14/h5,8-10,17,19H,4,6-7H2,1-3H3.
What are the key properties of propan-2-yl 2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
propan-2-yl 2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 331.44 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 2869648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).