8-chloro-2-ethylsulfanyl-7-(2-methoxyethoxy)-1H-quinolin-4-one;trans-methyl (1R,2S)-1-[2-[(2S,4S)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(4-bromophenyl)sulfonyloxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate;trans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(8-chloro-2-ethylsulfanyl-7-propoxyquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate

C88H111BrCl2N4O20S3 — CID 158155167

About 8-chloro-2-ethylsulfanyl-7-(2-methoxyethoxy)-1H-quinolin-4-one;trans-methyl (1R,2S)-1-[2-[(2S,4S)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(4-bromophenyl)sulfonyloxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate;trans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(8-chloro-2-ethylsulfanyl-7-propoxyquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate

8-chloro-2-ethylsulfanyl-7-(2-methoxyethoxy)-1H-quinolin-4-one;trans-methyl (1R,2S)-1-[2-[(2S,4S)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(4-bromophenyl)sulfonyloxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate;trans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(8-chloro-2-ethylsulfanyl-7-propoxyquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate (PubChem CID 158155167) has the molecular formula C88H111BrCl2N4O20S3 and a molecular weight of 1791.87 g/mol. Its IUPAC name is 8-chloro-2-ethylsulfanyl-7-(2-methoxyethoxy)-1H-quinolin-4-one;trans-methyl (1R,2S)-1-[2-[(2S,4S)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(4-bromophenyl)sulfonyloxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate;trans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(8-chloro-2-ethylsulfanyl-7-propoxyquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: 8-chloro-2-ethylsulfanyl-7-(2-methoxyethoxy)-1H-quinolin-4-one;trans-methyl (1R,2S)-1-[2-[(2S,4S)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(4-bromophenyl)sulfonyloxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate;trans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(8-chloro-2-ethylsulfanyl-7-propoxyquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate
• PubChem CID: 158155167
• Molecular Formula: C88H111BrCl2N4O20S3
• Molecular Weight: 1791.87 g/mol
• Exact Mass: 1788.55
• IUPAC Name: 8-chloro-2-ethylsulfanyl-7-(2-methoxyethoxy)-1H-quinolin-4-one;trans-methyl (1R,2S)-1-[2-[(2S,4S)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(4-bromophenyl)sulfonyloxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate;trans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(8-chloro-2-ethylsulfanyl-7-propoxyquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate
• SMILES: C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(SCC)nc3c(Cl)c(OCCC)ccc23)CN1C(=O)[C@@H](CC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)OC.C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@H](OS(=O)(=O)c2ccc(Br)cc2)CN1C(=O)[C@@H](CC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)OC.CCSc1cc(=O)c2ccc(OCCOC)c(Cl)c2[nH]1
• InChI: InChI=1S/C41H53ClN2O8S.C33H42BrNO9S.C14H16ClNO3S/c1-8-13-50-32-12-11-28-33(19-34(53-10-3)43-37(28)36(32)42)51-27-17-30(31(45)21-41(39(48)49-7)20-25(41)9-2)44(22-27)38(47)29(40(4,5)6)18-35(46)52-26-15-23-14-24(23)16-26;1-6-21-16-33(21,31(39)42-5)17-28(36)27-14-24(44-45(40,41)25-9-7-22(34)8-10-25)18-35(27)30(38)26(32(2,3)4)15-29(37)43-23-12-19-11-20(19)13-23;1-3-20-12-8-10(17)9-4-5-11(19-7-6-18-2)13(15)14(9)16-12/h9,11-12,19,23-27,29-30H,2,8,10,13-18,20-22H2,1,3-7H3;6-10,19-21,23-24,26-27H,1,11-18H2,2-5H3;4-5,8H,3,6-7H2,1-2H3,(H,16,17)/t23-,24+,25-,26?,27-,29-,30+,41-;19-,20+,21-,23?,24+,26-,27+,33-;/m11./s1
• InChIKey: FVOYPVPPNHYIGG-FQZJBZDGSA-N
• XLogP: 16.02
• TPSA: 306.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 23
• Rotatable Bonds: 34
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1791.87
LogP ≤ 5	16.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-ethylsulfanyl-7-(2-methoxyethoxy)-1H-quinolin-4-one;trans-methyl (1R,2S)-1-[2-[(2S,4S)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(4-bromophenyl)sulfonyloxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate;trans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(8-chloro-2-ethylsulfanyl-7-propoxyquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate?

The IUPAC name of 8-chloro-2-ethylsulfanyl-7-(2-methoxyethoxy)-1H-quinolin-4-one;trans-methyl (1R,2S)-1-[2-[(2S,4S)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(4-bromophenyl)sulfonyloxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate;trans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(8-chloro-2-ethylsulfanyl-7-propoxyquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate (CID 158155167) is 8-chloro-2-ethylsulfanyl-7-(2-methoxyethoxy)-1H-quinolin-4-one;trans-methyl (1R,2S)-1-[2-[(2S,4S)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(4-bromophenyl)sulfonyloxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate;trans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(8-chloro-2-ethylsulfanyl-7-propoxyquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate.

What is the SMILES notation for 8-chloro-2-ethylsulfanyl-7-(2-methoxyethoxy)-1H-quinolin-4-one;trans-methyl (1R,2S)-1-[2-[(2S,4S)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(4-bromophenyl)sulfonyloxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate;trans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(8-chloro-2-ethylsulfanyl-7-propoxyquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate?

The canonical SMILES for 8-chloro-2-ethylsulfanyl-7-(2-methoxyethoxy)-1H-quinolin-4-one;trans-methyl (1R,2S)-1-[2-[(2S,4S)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(4-bromophenyl)sulfonyloxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate;trans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(8-chloro-2-ethylsulfanyl-7-propoxyquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate is C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(SCC)nc3c(Cl)c(OCCC)ccc23)CN1C(=O)[C@@H](CC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)OC.C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@H](OS(=O)(=O)c2ccc(Br)cc2)CN1C(=O)[C@@H](CC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)OC.CCSc1cc(=O)c2ccc(OCCOC)c(Cl)c2[nH]1.

What is the InChIKey of 8-chloro-2-ethylsulfanyl-7-(2-methoxyethoxy)-1H-quinolin-4-one;trans-methyl (1R,2S)-1-[2-[(2S,4S)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(4-bromophenyl)sulfonyloxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate;trans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(8-chloro-2-ethylsulfanyl-7-propoxyquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate?

The InChIKey is FVOYPVPPNHYIGG-FQZJBZDGSA-N. The full InChI is InChI=1S/C41H53ClN2O8S.C33H42BrNO9S.C14H16ClNO3S/c1-8-13-50-32-12-11-28-33(19-34(53-10-3)43-37(28)36(32)42)51-27-17-30(31(45)21-41(39(48)49-7)20-25(41)9-2)44(22-27)38(47)29(40(4,5)6)18-35(46)52-26-15-23-14-24(23)16-26;1-6-21-16-33(21,31(39)42-5)17-28(36)27-14-24(44-45(40,41)25-9-7-22(34)8-10-25)18-35(27)30(38)26(32(2,3)4)15-29(37)43-23-12-19-11-20(19)13-23;1-3-20-12-8-10(17)9-4-5-11(19-7-6-18-2)13(15)14(9)16-12/h9,11-12,19,23-27,29-30H,2,8,10,13-18,20-22H2,1,3-7H3;6-10,19-21,23-24,26-27H,1,11-18H2,2-5H3;4-5,8H,3,6-7H2,1-2H3,(H,16,17)/t23-,24+,25-,26?,27-,29-,30+,41-;19-,20+,21-,23?,24+,26-,27+,33-;/m11./s1.

What are the key properties of 8-chloro-2-ethylsulfanyl-7-(2-methoxyethoxy)-1H-quinolin-4-one;trans-methyl (1R,2S)-1-[2-[(2S,4S)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(4-bromophenyl)sulfonyloxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate;trans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(8-chloro-2-ethylsulfanyl-7-propoxyquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate?

8-chloro-2-ethylsulfanyl-7-(2-methoxyethoxy)-1H-quinolin-4-one;trans-methyl (1R,2S)-1-[2-[(2S,4S)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(4-bromophenyl)sulfonyloxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate;trans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(8-chloro-2-ethylsulfanyl-7-propoxyquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate has a molecular weight of 1791.87 g/mol, XLogP of 16.02, 34 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-2-ethylsulfanyl-7-(2-methoxyethoxy)-1H-quinolin-4-one;trans-methyl (1R,2S)-1-[2-[(2S,4S)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(4-bromophenyl)sulfonyloxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate;trans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(8-chloro-2-ethylsulfanyl-7-propoxyquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate is sourced from PubChem (CID 158155167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).