methyl 2-[[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate

C28H24Cl2N2O3S — CID 3349826

IUPACmethyl 2-[[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cc(-c3ccc(Cl)c(Cl)c3)nc3ccccc23)sc2c1CCCCCC2
InChIInChI=1S/C28H24Cl2N2O3S/c1-35-28(34)25-18-9-4-2-3-5-11-24(18)36-27(25)32-26(33)19-15-23(16-12-13-20(29)21(30)14-16)31-22-10-7-6-8-17(19)22/h6-8,10,12-15H,2-5,9,11H2,1H3,(H,32,33)
InChIKeyOMADUWIUDPENEF-UHFFFAOYSA-N
MW539.48 g/mol
LogP7.97
Rot. Bonds4

About methyl 2-[[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate

methyl 2-[[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate (PubChem CID 3349826) has the molecular formula C28H24Cl2N2O3S and a molecular weight of 539.48 g/mol. Its IUPAC name is methyl 2-[[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
PubChem CID3349826
Molecular FormulaC28H24Cl2N2O3S
Molecular Weight539.48 g/mol
Exact Mass538.09
IUPAC Namemethyl 2-[[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cc(-c3ccc(Cl)c(Cl)c3)nc3ccccc23)sc2c1CCCCCC2
InChIInChI=1S/C28H24Cl2N2O3S/c1-35-28(34)25-18-9-4-2-3-5-11-24(18)36-27(25)32-26(33)19-15-23(16-12-13-20(29)21(30)14-16)31-22-10-7-6-8-17(19)22/h6-8,10,12-15H,2-5,9,11H2,1H3,(H,32,33)
InChIKeyOMADUWIUDPENEF-UHFFFAOYSA-N
XLogP7.97
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.48
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5061113
methyl 2-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3468978
methyl 2-[[2-(3-ethoxyphenyl)quinoline-4-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4249670
propyl 2-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4999711
methyl 2-[[2-(3-propoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17384772
N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(4-methylphenyl)quinoline-4-carboxamide
CID 4129105
propyl 2-[[2-(3,4-dimethylphenyl)quinoline-4-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3593801
propan-2-yl 2-[[2-(4-ethylphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4161098
propan-2-yl 2-[[2-(1,3-benzodioxol-5-yl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4677641
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
methyl 6-phenyl-2-[[2-(4-propan-2-ylphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4298484
2-(4-tert-butylphenyl)-N-[3-[(4-chlorophenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]quinoline-4-carboxamide
CID 4302937

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate (CID 3349826) is methyl 2-[[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2cc(-c3ccc(Cl)c(Cl)c3)nc3ccccc23)sc2c1CCCCCC2.
What is the InChIKey of methyl 2-[[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The InChIKey is OMADUWIUDPENEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl2N2O3S/c1-35-28(34)25-18-9-4-2-3-5-11-24(18)36-27(25)32-26(33)19-15-23(16-12-13-20(29)21(30)14-16)31-22-10-7-6-8-17(19)22/h6-8,10,12-15H,2-5,9,11H2,1H3,(H,32,33).
What are the key properties of methyl 2-[[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
methyl 2-[[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate has a molecular weight of 539.48 g/mol, XLogP of 7.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate is sourced from PubChem (CID 3349826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).