propan-2-yl 2-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C29H27ClN2O3S — CID 3326741

IUPACpropan-2-yl 2-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC1CCc2c(sc(NC(=O)c3cc(-c4ccccc4Cl)nc4ccccc34)c2C(=O)OC(C)C)C1
InChIInChI=1S/C29H27ClN2O3S/c1-16(2)35-29(34)26-20-13-12-17(3)14-25(20)36-28(26)32-27(33)21-15-24(19-9-4-6-10-22(19)30)31-23-11-7-5-8-18(21)23/h4-11,15-17H,12-14H2,1-3H3,(H,32,33)
InChIKeyFQPSACIYENSQJM-UHFFFAOYSA-N
MW519.07 g/mol
LogP7.56
Rot. Bonds5

About propan-2-yl 2-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

propan-2-yl 2-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3326741) has the molecular formula C29H27ClN2O3S and a molecular weight of 519.07 g/mol. Its IUPAC name is propan-2-yl 2-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID3326741
Molecular FormulaC29H27ClN2O3S
Molecular Weight519.07 g/mol
Exact Mass518.14
IUPAC Namepropan-2-yl 2-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC1CCc2c(sc(NC(=O)c3cc(-c4ccccc4Cl)nc4ccccc34)c2C(=O)OC(C)C)C1
InChIInChI=1S/C29H27ClN2O3S/c1-16(2)35-29(34)26-20-13-12-17(3)14-25(20)36-28(26)32-27(33)21-15-24(19-9-4-6-10-22(19)30)31-23-11-7-5-8-18(21)23/h4-11,15-17H,12-14H2,1-3H3,(H,32,33)
InChIKeyFQPSACIYENSQJM-UHFFFAOYSA-N
XLogP7.56
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.07
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze propan-2-yl 2-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

propan-2-yl 2-[[2-(4-ethylphenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3659713
propan-2-yl 2-[[2-(3-methoxyphenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3339102
ethyl 6-methyl-2-[[2-(2-propan-2-yloxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3564800
ethyl 2-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5085214
methyl 2-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3468978
methyl 2-[[2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3263320
ethyl 2-[[2-(4-ethylphenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2862556
methyl (6S)-6-methyl-2-[[2-(5-methylfuran-2-yl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1221262
propan-2-yl (6S)-6-methyl-2-(phenylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 40543383
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-methoxyphenyl)quinoline-4-carboxamide
CID 3272728
N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(2-chlorophenyl)quinoline-4-carboxamide
CID 7026803
propan-2-yl 2-[[2-(4-ethylphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4161098

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of propan-2-yl 2-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 3326741) is propan-2-yl 2-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CC1CCc2c(sc(NC(=O)c3cc(-c4ccccc4Cl)nc4ccccc34)c2C(=O)OC(C)C)C1.
What is the InChIKey of propan-2-yl 2-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is FQPSACIYENSQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN2O3S/c1-16(2)35-29(34)26-20-13-12-17(3)14-25(20)36-28(26)32-27(33)21-15-24(19-9-4-6-10-22(19)30)31-23-11-7-5-8-18(21)23/h4-11,15-17H,12-14H2,1-3H3,(H,32,33).
What are the key properties of propan-2-yl 2-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
propan-2-yl 2-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 519.07 g/mol, XLogP of 7.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3326741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).