methyl (6S)-2-[[2-(4-chlorophenyl)-6-methylquinoline-4-carbonyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C29H27ClN2O3S — CID 29050300

IUPACmethyl (6S)-2-[[2-(4-chlorophenyl)-6-methylquinoline-4-carbonyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC[C@H]1CCc2c(sc(NC(=O)c3cc(-c4ccc(Cl)cc4)nc4ccc(C)cc34)c2C(=O)OC)C1
InChIInChI=1S/C29H27ClN2O3S/c1-4-17-6-11-20-25(14-17)36-28(26(20)29(34)35-3)32-27(33)22-15-24(18-7-9-19(30)10-8-18)31-23-12-5-16(2)13-21(22)23/h5,7-10,12-13,15,17H,4,6,11,14H2,1-3H3,(H,32,33)/t17-/m0/s1
InChIKeyQOAXHBAHWCTVKY-KRWDZBQOSA-N
MW519.07 g/mol
LogP7.48
Rot. Bonds5

About methyl (6S)-2-[[2-(4-chlorophenyl)-6-methylquinoline-4-carbonyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl (6S)-2-[[2-(4-chlorophenyl)-6-methylquinoline-4-carbonyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 29050300) has the molecular formula C29H27ClN2O3S and a molecular weight of 519.07 g/mol. Its IUPAC name is methyl (6S)-2-[[2-(4-chlorophenyl)-6-methylquinoline-4-carbonyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-2-[[2-(4-chlorophenyl)-6-methylquinoline-4-carbonyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID29050300
Molecular FormulaC29H27ClN2O3S
Molecular Weight519.07 g/mol
Exact Mass518.14
IUPAC Namemethyl (6S)-2-[[2-(4-chlorophenyl)-6-methylquinoline-4-carbonyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC[C@H]1CCc2c(sc(NC(=O)c3cc(-c4ccc(Cl)cc4)nc4ccc(C)cc34)c2C(=O)OC)C1
InChIInChI=1S/C29H27ClN2O3S/c1-4-17-6-11-20-25(14-17)36-28(26(20)29(34)35-3)32-27(33)22-15-24(18-7-9-19(30)10-8-18)31-23-12-5-16(2)13-21(22)23/h5,7-10,12-13,15,17H,4,6,11,14H2,1-3H3,(H,32,33)/t17-/m0/s1
InChIKeyQOAXHBAHWCTVKY-KRWDZBQOSA-N
XLogP7.48
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 ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (6S)-2-[[2-(4-chlorophenyl)-6-methylquinoline-4-carbonyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[[2-(4-bromophenyl)quinoline-4-carbonyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2862765
methyl 2-[(7-chloro-8-methyl-2-phenylquinoline-4-carbonyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17371531
ethyl 6-ethyl-2-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4084570
methyl 2-[[2-(1,3-benzodioxol-5-yl)quinoline-4-carbonyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4117108
ethyl (6S)-2-[[2-(4-ethoxyphenyl)quinoline-4-carbonyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2162733
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 6-ethyl-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3288039
ethyl 2-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5085214
N-[(6S)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3,4-dichlorophenyl)quinoline-4-carboxamide
CID 2163493
6-bromo-N-(3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3-methylphenyl)quinoline-4-carboxamide
CID 4118916
methyl (6R)-2-[(8-chloro-2-pyridin-2-ylquinoline-4-carbonyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 29050546
methyl 2-[[6-bromo-2-(4-butylphenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4119054

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-2-[[2-(4-chlorophenyl)-6-methylquinoline-4-carbonyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl (6S)-2-[[2-(4-chlorophenyl)-6-methylquinoline-4-carbonyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 29050300) is methyl (6S)-2-[[2-(4-chlorophenyl)-6-methylquinoline-4-carbonyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl (6S)-2-[[2-(4-chlorophenyl)-6-methylquinoline-4-carbonyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl (6S)-2-[[2-(4-chlorophenyl)-6-methylquinoline-4-carbonyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CC[C@H]1CCc2c(sc(NC(=O)c3cc(-c4ccc(Cl)cc4)nc4ccc(C)cc34)c2C(=O)OC)C1.
What is the InChIKey of methyl (6S)-2-[[2-(4-chlorophenyl)-6-methylquinoline-4-carbonyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is QOAXHBAHWCTVKY-KRWDZBQOSA-N. The full InChI is InChI=1S/C29H27ClN2O3S/c1-4-17-6-11-20-25(14-17)36-28(26(20)29(34)35-3)32-27(33)22-15-24(18-7-9-19(30)10-8-18)31-23-12-5-16(2)13-21(22)23/h5,7-10,12-13,15,17H,4,6,11,14H2,1-3H3,(H,32,33)/t17-/m0/s1.
What are the key properties of methyl (6S)-2-[[2-(4-chlorophenyl)-6-methylquinoline-4-carbonyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl (6S)-2-[[2-(4-chlorophenyl)-6-methylquinoline-4-carbonyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 519.07 g/mol, XLogP of 7.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-2-[[2-(4-chlorophenyl)-6-methylquinoline-4-carbonyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 29050300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).