3-(6-bromoquinolin-4-yl)sulfanyl-1-cyclopropylsulfonyl-3-methylbutan-2-one;1-(6-bromoquinolin-4-yl)sulfanyl-N-methylsulfonylcyclobutane-1-carboxamide;ethyl 2-(6-bromoquinolin-4-yl)sulfanyl-2-ethylbutanoate;ethyl 2-[6-(3-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoate;ethyl 2-[6-(2-methoxy-4-pyridinyl)quinolin-4-yl]sulfanyl-2-methylpropanoate

C92H98Br3N7O14S7 — CID 159566243

IUPAC3-(6-bromoquinolin-4-yl)sulfanyl-1-cyclopropylsulfonyl-3-methylbutan-2-one;1-(6-bromoquinolin-4-yl)sulfanyl-N-methylsulfonylcyclobutane-1-carboxamide;ethyl 2-(6-bromoquinolin-4-yl)sulfanyl-2-ethylbutanoate;ethyl 2-[6-(3-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoate;ethyl 2-[6-(2-methoxy-4-pyridinyl)quinolin-4-yl]sulfanyl-2-methylpropanoate
SMILESCC(C)(Sc1ccnc2ccc(Br)cc12)C(=O)CS(=O)(=O)C1CC1.CCOC(=O)C(C)(C)Sc1ccnc2ccc(-c3cccc(OC)c3)cc12.CCOC(=O)C(C)(C)Sc1ccnc2ccc(-c3ccnc(OC)c3)cc12.CCOC(=O)C(CC)(CC)Sc1ccnc2ccc(Br)cc12.CS(=O)(=O)NC(=O)C1(Sc2ccnc3ccc(Br)cc23)CCC1
InChIInChI=1S/C22H23NO3S.C21H22N2O3S.C17H18BrNO3S2.C17H20BrNO2S.C15H15BrN2O3S2/c1-5-26-21(24)22(2,3)27-20-11-12-23-19-10-9-16(14-18(19)20)15-7-6-8-17(13-15)25-4;1-5-26-20(24)21(2,3)27-18-9-11-22-17-7-6-14(12-16(17)18)15-8-10-23-19(13-15)25-4;1-17(2,16(20)10-24(21,22)12-4-5-12)23-15-7-8-19-14-6-3-11(18)9-13(14)15;1-4-17(5-2,16(20)21-6-3)22-15-9-10-19-14-8-7-12(18)11-13(14)15;1-23(20,21)18-14(19)15(6-2-7-15)22-13-5-8-17-12-4-3-10(16)9-11(12)13/h6-14H,5H2,1-4H3;6-13H,5H2,1-4H3;3,6-9,12H,4-5,10H2,1-2H3;7-11H,4-6H2,1-3H3;3-5,8-9H,2,6-7H2,1H3,(H,18,19)
InChIKeyMHFSPUHHGVJXLW-UHFFFAOYSA-N
MW1990.01 g/mol
LogP22.40
Rot. Bonds28

About 3-(6-bromoquinolin-4-yl)sulfanyl-1-cyclopropylsulfonyl-3-methylbutan-2-one;1-(6-bromoquinolin-4-yl)sulfanyl-N-methylsulfonylcyclobutane-1-carboxamide;ethyl 2-(6-bromoquinolin-4-yl)sulfanyl-2-ethylbutanoate;ethyl 2-[6-(3-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoate;ethyl 2-[6-(2-methoxy-4-pyridinyl)quinolin-4-yl]sulfanyl-2-methylpropanoate

3-(6-bromoquinolin-4-yl)sulfanyl-1-cyclopropylsulfonyl-3-methylbutan-2-one;1-(6-bromoquinolin-4-yl)sulfanyl-N-methylsulfonylcyclobutane-1-carboxamide;ethyl 2-(6-bromoquinolin-4-yl)sulfanyl-2-ethylbutanoate;ethyl 2-[6-(3-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoate;ethyl 2-[6-(2-methoxy-4-pyridinyl)quinolin-4-yl]sulfanyl-2-methylpropanoate (PubChem CID 159566243) has the molecular formula C92H98Br3N7O14S7 and a molecular weight of 1990.01 g/mol. Its IUPAC name is 3-(6-bromoquinolin-4-yl)sulfanyl-1-cyclopropylsulfonyl-3-methylbutan-2-one;1-(6-bromoquinolin-4-yl)sulfanyl-N-methylsulfonylcyclobutane-1-carboxamide;ethyl 2-(6-bromoquinolin-4-yl)sulfanyl-2-ethylbutanoate;ethyl 2-[6-(3-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoate;ethyl 2-[6-(2-methoxy-4-pyridinyl)quinolin-4-yl]sulfanyl-2-methylpropanoate.

Molecular Properties

Compound Name3-(6-bromoquinolin-4-yl)sulfanyl-1-cyclopropylsulfonyl-3-methylbutan-2-one;1-(6-bromoquinolin-4-yl)sulfanyl-N-methylsulfonylcyclobutane-1-carboxamide;ethyl 2-(6-bromoquinolin-4-yl)sulfanyl-2-ethylbutanoate;ethyl 2-[6-(3-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoate;ethyl 2-[6-(2-methoxy-4-pyridinyl)quinolin-4-yl]sulfanyl-2-methylpropanoate
PubChem CID159566243
Molecular FormulaC92H98Br3N7O14S7
Molecular Weight1990.01 g/mol
Exact Mass1985.28
IUPAC Name3-(6-bromoquinolin-4-yl)sulfanyl-1-cyclopropylsulfonyl-3-methylbutan-2-one;1-(6-bromoquinolin-4-yl)sulfanyl-N-methylsulfonylcyclobutane-1-carboxamide;ethyl 2-(6-bromoquinolin-4-yl)sulfanyl-2-ethylbutanoate;ethyl 2-[6-(3-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoate;ethyl 2-[6-(2-methoxy-4-pyridinyl)quinolin-4-yl]sulfanyl-2-methylpropanoate
SMILESCC(C)(Sc1ccnc2ccc(Br)cc12)C(=O)CS(=O)(=O)C1CC1.CCOC(=O)C(C)(C)Sc1ccnc2ccc(-c3cccc(OC)c3)cc12.CCOC(=O)C(C)(C)Sc1ccnc2ccc(-c3ccnc(OC)c3)cc12.CCOC(=O)C(CC)(CC)Sc1ccnc2ccc(Br)cc12.CS(=O)(=O)NC(=O)C1(Sc2ccnc3ccc(Br)cc23)CCC1
InChIInChI=1S/C22H23NO3S.C21H22N2O3S.C17H18BrNO3S2.C17H20BrNO2S.C15H15BrN2O3S2/c1-5-26-21(24)22(2,3)27-20-11-12-23-19-10-9-16(14-18(19)20)15-7-6-8-17(13-15)25-4;1-5-26-20(24)21(2,3)27-18-9-11-22-17-7-6-14(12-16(17)18)15-8-10-23-19(13-15)25-4;1-17(2,16(20)10-24(21,22)12-4-5-12)23-15-7-8-19-14-6-3-11(18)9-13(14)15;1-4-17(5-2,16(20)21-6-3)22-15-9-10-19-14-8-7-12(18)11-13(14)15;1-23(20,21)18-14(19)15(6-2-7-15)22-13-5-8-17-12-4-3-10(16)9-11(12)13/h6-14H,5H2,1-4H3;6-13H,5H2,1-4H3;3,6-9,12H,4-5,10H2,1-2H3;7-11H,4-6H2,1-3H3;3-5,8-9H,2,6-7H2,1H3,(H,18,19)
InChIKeyMHFSPUHHGVJXLW-UHFFFAOYSA-N
XLogP22.40
TPSA289.15 Ų
H-Bond Donors1
H-Bond Acceptors25
Rotatable Bonds28
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001990.01
LogP ≤ 522.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 3-(6-bromoquinolin-4-yl)sulfanyl-1-cyclopropylsulfonyl-3-methylbutan-2-one;1-(6-bromoquinolin-4-yl)sulfanyl-N-methylsulfonylcyclobutane-1-carboxamide;ethyl 2-(6-bromoquinolin-4-yl)sulfanyl-2-ethylbutanoate;ethyl 2-[6-(3-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoate;ethyl 2-[6-(2-methoxy-4-pyridinyl)quinolin-4-yl]sulfanyl-2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(6-bromoquinolin-4-yl)sulfanyl-1-cyclopropylsulfonyl-3-methylbutan-2-one;1-(6-bromoquinolin-4-yl)sulfanyl-N-methylsulfonylcyclobutane-1-carboxamide;ethyl 2-(6-bromoquinolin-4-yl)sulfanyl-2-ethylbutanoate;ethyl 2-[6-(3-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoate;ethyl 2-[6-(2-methoxy-4-pyridinyl)quinolin-4-yl]sulfanyl-2-methylpropanoate?
The IUPAC name of 3-(6-bromoquinolin-4-yl)sulfanyl-1-cyclopropylsulfonyl-3-methylbutan-2-one;1-(6-bromoquinolin-4-yl)sulfanyl-N-methylsulfonylcyclobutane-1-carboxamide;ethyl 2-(6-bromoquinolin-4-yl)sulfanyl-2-ethylbutanoate;ethyl 2-[6-(3-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoate;ethyl 2-[6-(2-methoxy-4-pyridinyl)quinolin-4-yl]sulfanyl-2-methylpropanoate (CID 159566243) is 3-(6-bromoquinolin-4-yl)sulfanyl-1-cyclopropylsulfonyl-3-methylbutan-2-one;1-(6-bromoquinolin-4-yl)sulfanyl-N-methylsulfonylcyclobutane-1-carboxamide;ethyl 2-(6-bromoquinolin-4-yl)sulfanyl-2-ethylbutanoate;ethyl 2-[6-(3-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoate;ethyl 2-[6-(2-methoxy-4-pyridinyl)quinolin-4-yl]sulfanyl-2-methylpropanoate.
What is the SMILES notation for 3-(6-bromoquinolin-4-yl)sulfanyl-1-cyclopropylsulfonyl-3-methylbutan-2-one;1-(6-bromoquinolin-4-yl)sulfanyl-N-methylsulfonylcyclobutane-1-carboxamide;ethyl 2-(6-bromoquinolin-4-yl)sulfanyl-2-ethylbutanoate;ethyl 2-[6-(3-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoate;ethyl 2-[6-(2-methoxy-4-pyridinyl)quinolin-4-yl]sulfanyl-2-methylpropanoate?
The canonical SMILES for 3-(6-bromoquinolin-4-yl)sulfanyl-1-cyclopropylsulfonyl-3-methylbutan-2-one;1-(6-bromoquinolin-4-yl)sulfanyl-N-methylsulfonylcyclobutane-1-carboxamide;ethyl 2-(6-bromoquinolin-4-yl)sulfanyl-2-ethylbutanoate;ethyl 2-[6-(3-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoate;ethyl 2-[6-(2-methoxy-4-pyridinyl)quinolin-4-yl]sulfanyl-2-methylpropanoate is CC(C)(Sc1ccnc2ccc(Br)cc12)C(=O)CS(=O)(=O)C1CC1.CCOC(=O)C(C)(C)Sc1ccnc2ccc(-c3cccc(OC)c3)cc12.CCOC(=O)C(C)(C)Sc1ccnc2ccc(-c3ccnc(OC)c3)cc12.CCOC(=O)C(CC)(CC)Sc1ccnc2ccc(Br)cc12.CS(=O)(=O)NC(=O)C1(Sc2ccnc3ccc(Br)cc23)CCC1.
What is the InChIKey of 3-(6-bromoquinolin-4-yl)sulfanyl-1-cyclopropylsulfonyl-3-methylbutan-2-one;1-(6-bromoquinolin-4-yl)sulfanyl-N-methylsulfonylcyclobutane-1-carboxamide;ethyl 2-(6-bromoquinolin-4-yl)sulfanyl-2-ethylbutanoate;ethyl 2-[6-(3-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoate;ethyl 2-[6-(2-methoxy-4-pyridinyl)quinolin-4-yl]sulfanyl-2-methylpropanoate?
The InChIKey is MHFSPUHHGVJXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3S.C21H22N2O3S.C17H18BrNO3S2.C17H20BrNO2S.C15H15BrN2O3S2/c1-5-26-21(24)22(2,3)27-20-11-12-23-19-10-9-16(14-18(19)20)15-7-6-8-17(13-15)25-4;1-5-26-20(24)21(2,3)27-18-9-11-22-17-7-6-14(12-16(17)18)15-8-10-23-19(13-15)25-4;1-17(2,16(20)10-24(21,22)12-4-5-12)23-15-7-8-19-14-6-3-11(18)9-13(14)15;1-4-17(5-2,16(20)21-6-3)22-15-9-10-19-14-8-7-12(18)11-13(14)15;1-23(20,21)18-14(19)15(6-2-7-15)22-13-5-8-17-12-4-3-10(16)9-11(12)13/h6-14H,5H2,1-4H3;6-13H,5H2,1-4H3;3,6-9,12H,4-5,10H2,1-2H3;7-11H,4-6H2,1-3H3;3-5,8-9H,2,6-7H2,1H3,(H,18,19).
What are the key properties of 3-(6-bromoquinolin-4-yl)sulfanyl-1-cyclopropylsulfonyl-3-methylbutan-2-one;1-(6-bromoquinolin-4-yl)sulfanyl-N-methylsulfonylcyclobutane-1-carboxamide;ethyl 2-(6-bromoquinolin-4-yl)sulfanyl-2-ethylbutanoate;ethyl 2-[6-(3-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoate;ethyl 2-[6-(2-methoxy-4-pyridinyl)quinolin-4-yl]sulfanyl-2-methylpropanoate?
3-(6-bromoquinolin-4-yl)sulfanyl-1-cyclopropylsulfonyl-3-methylbutan-2-one;1-(6-bromoquinolin-4-yl)sulfanyl-N-methylsulfonylcyclobutane-1-carboxamide;ethyl 2-(6-bromoquinolin-4-yl)sulfanyl-2-ethylbutanoate;ethyl 2-[6-(3-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoate;ethyl 2-[6-(2-methoxy-4-pyridinyl)quinolin-4-yl]sulfanyl-2-methylpropanoate has a molecular weight of 1990.01 g/mol, XLogP of 22.40, 28 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromoquinolin-4-yl)sulfanyl-1-cyclopropylsulfonyl-3-methylbutan-2-one;1-(6-bromoquinolin-4-yl)sulfanyl-N-methylsulfonylcyclobutane-1-carboxamide;ethyl 2-(6-bromoquinolin-4-yl)sulfanyl-2-ethylbutanoate;ethyl 2-[6-(3-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoate;ethyl 2-[6-(2-methoxy-4-pyridinyl)quinolin-4-yl]sulfanyl-2-methylpropanoate is sourced from PubChem (CID 159566243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).