propyl 2-[[2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C31H32N2O5S — CID 4578167

IUPACpropyl 2-[[2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCCCOC(=O)c1c(NC(=O)c2cc(-c3ccc(OC)cc3OC)nc3ccccc23)sc2c1CCCCC2
InChIInChI=1S/C31H32N2O5S/c1-4-16-38-31(35)28-22-11-6-5-7-13-27(22)39-30(28)33-29(34)23-18-25(32-24-12-9-8-10-20(23)24)21-15-14-19(36-2)17-26(21)37-3/h8-10,12,14-15,17-18H,4-7,11,13,16H2,1-3H3,(H,33,34)
InChIKeyVIEKSWVWEANVIW-UHFFFAOYSA-N
MW544.67 g/mol
LogP7.07
Rot. Bonds8

About propyl 2-[[2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

propyl 2-[[2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 4578167) has the molecular formula C31H32N2O5S and a molecular weight of 544.67 g/mol. Its IUPAC name is propyl 2-[[2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namepropyl 2-[[2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
PubChem CID4578167
Molecular FormulaC31H32N2O5S
Molecular Weight544.67 g/mol
Exact Mass544.20
IUPAC Namepropyl 2-[[2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCCCOC(=O)c1c(NC(=O)c2cc(-c3ccc(OC)cc3OC)nc3ccccc23)sc2c1CCCCC2
InChIInChI=1S/C31H32N2O5S/c1-4-16-38-31(35)28-22-11-6-5-7-13-27(22)39-30(28)33-29(34)23-18-25(32-24-12-9-8-10-20(23)24)21-15-14-19(36-2)17-26(21)37-3/h8-10,12,14-15,17-18H,4-7,11,13,16H2,1-3H3,(H,33,34)
InChIKeyVIEKSWVWEANVIW-UHFFFAOYSA-N
XLogP7.07
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.67
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

propyl 2-[[2-(3,4-dimethylphenyl)quinoline-4-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3593801
propyl 2-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4999711
ethyl 2-[[2-(4-propoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate
CID 5158728
ethyl 6-tert-butyl-2-[[2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3283675
N-(3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,4-dimethoxyphenyl)quinoline-4-carboxamide
CID 2862494
methyl 2-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5061113
methyl 2-[[2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3263320
diethyl 5-[[2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 3544060
N-[(6R)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(2,4-dimethoxyphenyl)quinoline-4-carboxamide
CID 1221090
methyl 2-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3468978
methyl 2-[[2-(3-propoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17384772
propyl (6R)-2-[[2-(3-methoxyphenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7026794

Frequently Asked Questions

What is the IUPAC name of propyl 2-[[2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The IUPAC name of propyl 2-[[2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 4578167) is propyl 2-[[2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.
What is the SMILES notation for propyl 2-[[2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The canonical SMILES for propyl 2-[[2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is CCCOC(=O)c1c(NC(=O)c2cc(-c3ccc(OC)cc3OC)nc3ccccc23)sc2c1CCCCC2.
What is the InChIKey of propyl 2-[[2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The InChIKey is VIEKSWVWEANVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O5S/c1-4-16-38-31(35)28-22-11-6-5-7-13-27(22)39-30(28)33-29(34)23-18-25(32-24-12-9-8-10-20(23)24)21-15-14-19(36-2)17-26(21)37-3/h8-10,12,14-15,17-18H,4-7,11,13,16H2,1-3H3,(H,33,34).
What are the key properties of propyl 2-[[2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
propyl 2-[[2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 544.67 g/mol, XLogP of 7.07, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[[2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 4578167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).