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

C31H32N2O4S — CID 2162733

IUPACethyl (6S)-2-[[2-(4-ethoxyphenyl)quinoline-4-carbonyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cc(-c3ccc(OCC)cc3)nc3ccccc23)sc2c1CC[C@H](CC)C2
InChIInChI=1S/C31H32N2O4S/c1-4-19-11-16-23-27(17-19)38-30(28(23)31(35)37-6-3)33-29(34)24-18-26(32-25-10-8-7-9-22(24)25)20-12-14-21(15-13-20)36-5-2/h7-10,12-15,18-19H,4-6,11,16-17H2,1-3H3,(H,33,34)/t19-/m0/s1
InChIKeyDOTVNDWZEOMIBU-IBGZPJMESA-N
MW528.67 g/mol
LogP7.31
Rot. Bonds8

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

ethyl (6S)-2-[[2-(4-ethoxyphenyl)quinoline-4-carbonyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 2162733) has the molecular formula C31H32N2O4S and a molecular weight of 528.67 g/mol. Its IUPAC name is ethyl (6S)-2-[[2-(4-ethoxyphenyl)quinoline-4-carbonyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (6S)-2-[[2-(4-ethoxyphenyl)quinoline-4-carbonyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID2162733
Molecular FormulaC31H32N2O4S
Molecular Weight528.67 g/mol
Exact Mass528.21
IUPAC Nameethyl (6S)-2-[[2-(4-ethoxyphenyl)quinoline-4-carbonyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cc(-c3ccc(OCC)cc3)nc3ccccc23)sc2c1CC[C@H](CC)C2
InChIInChI=1S/C31H32N2O4S/c1-4-19-11-16-23-27(17-19)38-30(28(23)31(35)37-6-3)33-29(34)24-18-26(32-25-10-8-7-9-22(24)25)20-12-14-21(15-13-20)36-5-2/h7-10,12-15,18-19H,4-6,11,16-17H2,1-3H3,(H,33,34)/t19-/m0/s1
InChIKeyDOTVNDWZEOMIBU-IBGZPJMESA-N
XLogP7.31
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.67
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

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-(4-bromophenyl)quinoline-4-carbonyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2862765
ethyl 2-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5085214
ethyl 2-[[2-(4-ethylphenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2862556
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-(1,3-benzodioxol-5-yl)quinoline-4-carbonyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4117108
N-[(6S)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3,4-dichlorophenyl)quinoline-4-carboxamide
CID 2163493
methyl (6S)-2-[[2-(4-chlorophenyl)-6-methylquinoline-4-carbonyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 29050300
ethyl 6-tert-butyl-2-[[2-(3,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4606689
N-[(6R)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(2,4-dimethoxyphenyl)quinoline-4-carboxamide
CID 1221090
N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-propan-2-ylphenyl)quinoline-4-carboxamide
CID 5162011
propan-2-yl 2-[[2-(4-ethylphenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3659713

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-2-[[2-(4-ethoxyphenyl)quinoline-4-carbonyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl (6S)-2-[[2-(4-ethoxyphenyl)quinoline-4-carbonyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 2162733) is ethyl (6S)-2-[[2-(4-ethoxyphenyl)quinoline-4-carbonyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl (6S)-2-[[2-(4-ethoxyphenyl)quinoline-4-carbonyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl (6S)-2-[[2-(4-ethoxyphenyl)quinoline-4-carbonyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cc(-c3ccc(OCC)cc3)nc3ccccc23)sc2c1CC[C@H](CC)C2.
What is the InChIKey of ethyl (6S)-2-[[2-(4-ethoxyphenyl)quinoline-4-carbonyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is DOTVNDWZEOMIBU-IBGZPJMESA-N. The full InChI is InChI=1S/C31H32N2O4S/c1-4-19-11-16-23-27(17-19)38-30(28(23)31(35)37-6-3)33-29(34)24-18-26(32-25-10-8-7-9-22(24)25)20-12-14-21(15-13-20)36-5-2/h7-10,12-15,18-19H,4-6,11,16-17H2,1-3H3,(H,33,34)/t19-/m0/s1.
What are the key properties of ethyl (6S)-2-[[2-(4-ethoxyphenyl)quinoline-4-carbonyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl (6S)-2-[[2-(4-ethoxyphenyl)quinoline-4-carbonyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 528.67 g/mol, XLogP of 7.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S)-2-[[2-(4-ethoxyphenyl)quinoline-4-carbonyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2162733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).