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

C31H31BrN2O3S — CID 4119054

IUPACmethyl 2-[[6-bromo-2-(4-butylphenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCCCc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(=O)OC)CCC(C)C4)c3cc(Br)ccc3n2)cc1
InChIInChI=1S/C31H31BrN2O3S/c1-4-5-6-19-8-10-20(11-9-19)26-17-24(23-16-21(32)12-14-25(23)33-26)29(35)34-30-28(31(36)37-3)22-13-7-18(2)15-27(22)38-30/h8-12,14,16-18H,4-7,13,15H2,1-3H3,(H,34,35)
InChIKeyYLVAVPGHTPMVNU-UHFFFAOYSA-N
MW591.57 g/mol
LogP8.23
Rot. Bonds7

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

methyl 2-[[6-bromo-2-(4-butylphenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 4119054) has the molecular formula C31H31BrN2O3S and a molecular weight of 591.57 g/mol. Its IUPAC name is methyl 2-[[6-bromo-2-(4-butylphenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[6-bromo-2-(4-butylphenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID4119054
Molecular FormulaC31H31BrN2O3S
Molecular Weight591.57 g/mol
Exact Mass590.12
IUPAC Namemethyl 2-[[6-bromo-2-(4-butylphenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCCCc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(=O)OC)CCC(C)C4)c3cc(Br)ccc3n2)cc1
InChIInChI=1S/C31H31BrN2O3S/c1-4-5-6-19-8-10-20(11-9-19)26-17-24(23-16-21(32)12-14-25(23)33-26)29(35)34-30-28(31(36)37-3)22-13-7-18(2)15-27(22)38-30/h8-12,14,16-18H,4-7,13,15H2,1-3H3,(H,34,35)
InChIKeyYLVAVPGHTPMVNU-UHFFFAOYSA-N
XLogP8.23
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.57
LogP ≤ 58.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

methyl 2-[[6-bromo-2-(4-methylphenyl)quinoline-4-carbonyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5183448
methyl 2-[[6-bromo-2-(4-tert-butylphenyl)quinoline-4-carbonyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4188665
methyl 2-[[2-(4-bromophenyl)quinoline-4-carbonyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2862765
ethyl 2-[[2-(4-ethylphenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2862556
propan-2-yl 2-[[2-(4-ethylphenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3659713
ethyl 2-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5085214
methyl (6S)-2-[[2-(4-chlorophenyl)-6-methylquinoline-4-carbonyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 29050300
propan-2-yl 2-[[6-bromo-2-(4-ethoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate
CID 4294246
methyl 2-[[2-[4-(2-methylpropyl)phenyl]quinoline-4-carbonyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3594407
propyl (6R)-2-[[2-(3-methoxyphenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7026794
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
methyl 2-[(4-ethylbenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19225845

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-bromo-2-(4-butylphenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[6-bromo-2-(4-butylphenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 4119054) is methyl 2-[[6-bromo-2-(4-butylphenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[6-bromo-2-(4-butylphenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[6-bromo-2-(4-butylphenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCCCc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(=O)OC)CCC(C)C4)c3cc(Br)ccc3n2)cc1.
What is the InChIKey of methyl 2-[[6-bromo-2-(4-butylphenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is YLVAVPGHTPMVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31BrN2O3S/c1-4-5-6-19-8-10-20(11-9-19)26-17-24(23-16-21(32)12-14-25(23)33-26)29(35)34-30-28(31(36)37-3)22-13-7-18(2)15-27(22)38-30/h8-12,14,16-18H,4-7,13,15H2,1-3H3,(H,34,35).
What are the key properties of methyl 2-[[6-bromo-2-(4-butylphenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[6-bromo-2-(4-butylphenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 591.57 g/mol, XLogP of 8.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-bromo-2-(4-butylphenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4119054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).