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

C36H41BrN2O4S — CID 4294246

IUPACpropan-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
SMILESCCOc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(=O)OC(C)C)CCCCCCCCCC4)c3cc(Br)ccc3n2)cc1
InChIInChI=1S/C36H41BrN2O4S/c1-4-42-26-18-15-24(16-19-26)31-22-29(28-21-25(37)17-20-30(28)38-31)34(40)39-35-33(36(41)43-23(2)3)27-13-11-9-7-5-6-8-10-12-14-32(27)44-35/h15-23H,4-14H2,1-3H3,(H,39,40)
InChIKeyHOVMSCAHSORINY-UHFFFAOYSA-N
MW677.71 g/mol
LogP10.16
Rot. Bonds7

About 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

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 (PubChem CID 4294246) has the molecular formula C36H41BrN2O4S and a molecular weight of 677.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepropan-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
PubChem CID4294246
Molecular FormulaC36H41BrN2O4S
Molecular Weight677.71 g/mol
Exact Mass676.20
IUPAC Namepropan-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
SMILESCCOc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(=O)OC(C)C)CCCCCCCCCC4)c3cc(Br)ccc3n2)cc1
InChIInChI=1S/C36H41BrN2O4S/c1-4-42-26-18-15-24(16-19-26)31-22-29(28-21-25(37)17-20-30(28)38-31)34(40)39-35-33(36(41)43-23(2)3)27-13-11-9-7-5-6-8-10-12-14-32(27)44-35/h15-23H,4-14H2,1-3H3,(H,39,40)
InChIKeyHOVMSCAHSORINY-UHFFFAOYSA-N
XLogP10.16
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.71
LogP ≤ 510.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

propan-2-yl 2-[[2-(4-ethylphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4161098
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 2-[[2-(3-ethoxyphenyl)quinoline-4-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4249670
methyl 2-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5061113
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-[[6-bromo-2-(4-methylphenyl)quinoline-4-carbonyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 4526125
methyl 2-[[6-bromo-2-(4-butylphenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4119054
N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3-ethoxyphenyl)quinoline-4-carboxamide
CID 995273
propan-2-yl 2-[[2-(4-ethylphenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3659713
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
propyl 2-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4999711
ethyl (6S)-2-[[2-(4-ethoxyphenyl)quinoline-4-carbonyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2162733

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(=O)OC(C)C)CCCCCCCCCC4)c3cc(Br)ccc3n2)cc1.
What is the InChIKey of 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?
The InChIKey is HOVMSCAHSORINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41BrN2O4S/c1-4-42-26-18-15-24(16-19-26)31-22-29(28-21-25(37)17-20-30(28)38-31)34(40)39-35-33(36(41)43-23(2)3)27-13-11-9-7-5-6-8-10-12-14-32(27)44-35/h15-23H,4-14H2,1-3H3,(H,39,40).
What are the key properties of 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?
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 has a molecular weight of 677.71 g/mol, XLogP of 10.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4294246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).