benzoyl isocyanate;7-bromo-4-chloro-1-oxidoquinolin-1-ium;2-(7-bromo-4-chloroquinolin-2-yl)-1-phenylethanone;7-bromo-4-N-(2-thiophen-2-ylethyl)quinoline-2,4-diamine;methane;7-(1H-pyrazol-5-yl)-4-N-(2-thiophen-2-ylethyl)quinoline-2,4-diamine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrrole;2-thiophen-2-ylethanamine

C86H89BBr3Cl2N13O6S3 — CID 159474036

IUPACbenzoyl isocyanate;7-bromo-4-chloro-1-oxidoquinolin-1-ium;2-(7-bromo-4-chloroquinolin-2-yl)-1-phenylethanone;7-bromo-4-N-(2-thiophen-2-ylethyl)quinoline-2,4-diamine;methane;7-(1H-pyrazol-5-yl)-4-N-(2-thiophen-2-ylethyl)quinoline-2,4-diamine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrrole;2-thiophen-2-ylethanamine
SMILESC.C.C.CC1(C)OB(C2=CC=NC2)OC1(C)C.NCCc1cccs1.Nc1cc(NCCc2cccs2)c2ccc(-c3ccn[nH]3)cc2n1.Nc1cc(NCCc2cccs2)c2ccc(Br)cc2n1.O=C(Cc1cc(Cl)c2ccc(Br)cc2n1)c1ccccc1.O=C=NC(=O)c1ccccc1.[O-][n+]1ccc(Cl)c2ccc(Br)cc21
InChIInChI=1S/C18H17N5S.C17H11BrClNO.C15H14BrN3S.C10H16BNO2.C9H5BrClNO.C8H5NO2.C6H9NS.3CH4/c19-18-11-16(20-7-5-13-2-1-9-24-13)14-4-3-12(10-17(14)22-18)15-6-8-21-23-15;18-12-6-7-14-15(19)9-13(20-16(14)8-12)10-17(21)11-4-2-1-3-5-11;16-10-3-4-12-13(9-15(17)19-14(12)8-10)18-6-5-11-2-1-7-20-11;1-9(2)10(3,4)14-11(13-9)8-5-6-12-7-8;10-6-1-2-7-8(11)3-4-12(13)9(7)5-6;10-6-9-8(11)7-4-2-1-3-5-7;7-4-3-6-2-1-5-8-6;;;/h1-4,6,8-11H,5,7H2,(H,21,23)(H3,19,20,22);1-9H,10H2;1-4,7-9H,5-6H2,(H3,17,18,19);5-6H,7H2,1-4H3;1-5H;1-5H;1-2,5H,3-4,7H2;3*1H4
InChIKeyLWDRHAJGAVAUFE-UHFFFAOYSA-N
MW1818.37 g/mol
LogP22.13
Rot. Bonds16

About benzoyl isocyanate;7-bromo-4-chloro-1-oxidoquinolin-1-ium;2-(7-bromo-4-chloroquinolin-2-yl)-1-phenylethanone;7-bromo-4-N-(2-thiophen-2-ylethyl)quinoline-2,4-diamine;methane;7-(1H-pyrazol-5-yl)-4-N-(2-thiophen-2-ylethyl)quinoline-2,4-diamine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrrole;2-thiophen-2-ylethanamine

benzoyl isocyanate;7-bromo-4-chloro-1-oxidoquinolin-1-ium;2-(7-bromo-4-chloroquinolin-2-yl)-1-phenylethanone;7-bromo-4-N-(2-thiophen-2-ylethyl)quinoline-2,4-diamine;methane;7-(1H-pyrazol-5-yl)-4-N-(2-thiophen-2-ylethyl)quinoline-2,4-diamine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrrole;2-thiophen-2-ylethanamine (PubChem CID 159474036) has the molecular formula C86H89BBr3Cl2N13O6S3 and a molecular weight of 1818.37 g/mol. Its IUPAC name is benzoyl isocyanate;7-bromo-4-chloro-1-oxidoquinolin-1-ium;2-(7-bromo-4-chloroquinolin-2-yl)-1-phenylethanone;7-bromo-4-N-(2-thiophen-2-ylethyl)quinoline-2,4-diamine;methane;7-(1H-pyrazol-5-yl)-4-N-(2-thiophen-2-ylethyl)quinoline-2,4-diamine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrrole;2-thiophen-2-ylethanamine.

Molecular Properties

Compound Namebenzoyl isocyanate;7-bromo-4-chloro-1-oxidoquinolin-1-ium;2-(7-bromo-4-chloroquinolin-2-yl)-1-phenylethanone;7-bromo-4-N-(2-thiophen-2-ylethyl)quinoline-2,4-diamine;methane;7-(1H-pyrazol-5-yl)-4-N-(2-thiophen-2-ylethyl)quinoline-2,4-diamine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrrole;2-thiophen-2-ylethanamine
PubChem CID159474036
Molecular FormulaC86H89BBr3Cl2N13O6S3
Molecular Weight1818.37 g/mol
Exact Mass1813.32
IUPAC Namebenzoyl isocyanate;7-bromo-4-chloro-1-oxidoquinolin-1-ium;2-(7-bromo-4-chloroquinolin-2-yl)-1-phenylethanone;7-bromo-4-N-(2-thiophen-2-ylethyl)quinoline-2,4-diamine;methane;7-(1H-pyrazol-5-yl)-4-N-(2-thiophen-2-ylethyl)quinoline-2,4-diamine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrrole;2-thiophen-2-ylethanamine
SMILESC.C.C.CC1(C)OB(C2=CC=NC2)OC1(C)C.NCCc1cccs1.Nc1cc(NCCc2cccs2)c2ccc(-c3ccn[nH]3)cc2n1.Nc1cc(NCCc2cccs2)c2ccc(Br)cc2n1.O=C(Cc1cc(Cl)c2ccc(Br)cc2n1)c1ccccc1.O=C=NC(=O)c1ccccc1.[O-][n+]1ccc(Cl)c2ccc(Br)cc21
InChIInChI=1S/C18H17N5S.C17H11BrClNO.C15H14BrN3S.C10H16BNO2.C9H5BrClNO.C8H5NO2.C6H9NS.3CH4/c19-18-11-16(20-7-5-13-2-1-9-24-13)14-4-3-12(10-17(14)22-18)15-6-8-21-23-15;18-12-6-7-14-15(19)9-13(20-16(14)8-12)10-17(21)11-4-2-1-3-5-11;16-10-3-4-12-13(9-15(17)19-14(12)8-10)18-6-5-11-2-1-7-20-11;1-9(2)10(3,4)14-11(13-9)8-5-6-12-7-8;10-6-1-2-7-8(11)3-4-12(13)9(7)5-6;10-6-9-8(11)7-4-2-1-3-5-7;7-4-3-6-2-1-5-8-6;;;/h1-4,6,8-11H,5,7H2,(H,21,23)(H3,19,20,22);1-9H,10H2;1-4,7-9H,5-6H2,(H3,17,18,19);5-6H,7H2,1-4H3;1-5H;1-5H;1-2,5H,3-4,7H2;3*1H4
InChIKeyLWDRHAJGAVAUFE-UHFFFAOYSA-N
XLogP22.13
TPSA290.80 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds16
Heavy Atoms114
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001818.37
LogP ≤ 522.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze benzoyl isocyanate;7-bromo-4-chloro-1-oxidoquinolin-1-ium;2-(7-bromo-4-chloroquinolin-2-yl)-1-phenylethanone;7-bromo-4-N-(2-thiophen-2-ylethyl)quinoline-2,4-diamine;methane;7-(1H-pyrazol-5-yl)-4-N-(2-thiophen-2-ylethyl)quinoline-2,4-diamine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrrole;2-thiophen-2-ylethanamine with MolForge

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Launch Full Analysis

Related Compounds

benzoyl isocyanate;N-(7-bromo-4-chloronaphthalen-2-yl)benzamide;7-bromo-4-chloro-1-oxidoquinolin-1-ium;7-bromo-4-N-(2-thiophen-2-ylethyl)quinoline-2,4-diamine;methane;7-(1H-pyrazol-5-yl)-4-N-(2-thiophen-2-ylethyl)quinoline-2,4-diamine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;2-thiophen-2-ylethanamine
CID 167547389
7-bromo-4-chloro-1-oxidoquinolin-1-ium;7-bromo-4-chloroquinolin-2-amine;7-bromo-4-chloroquinoline;7-bromo-1H-quinolin-4-one;4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;7-(1H-pyrazol-5-yl)-4-N-(1H-pyrazol-5-ylmethyl)quinoline-2,4-diamine;2H-pyrrol-3-ylmethanamine
CID 167556219

Frequently Asked Questions

What is the IUPAC name of benzoyl isocyanate;7-bromo-4-chloro-1-oxidoquinolin-1-ium;2-(7-bromo-4-chloroquinolin-2-yl)-1-phenylethanone;7-bromo-4-N-(2-thiophen-2-ylethyl)quinoline-2,4-diamine;methane;7-(1H-pyrazol-5-yl)-4-N-(2-thiophen-2-ylethyl)quinoline-2,4-diamine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrrole;2-thiophen-2-ylethanamine?
The IUPAC name of benzoyl isocyanate;7-bromo-4-chloro-1-oxidoquinolin-1-ium;2-(7-bromo-4-chloroquinolin-2-yl)-1-phenylethanone;7-bromo-4-N-(2-thiophen-2-ylethyl)quinoline-2,4-diamine;methane;7-(1H-pyrazol-5-yl)-4-N-(2-thiophen-2-ylethyl)quinoline-2,4-diamine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrrole;2-thiophen-2-ylethanamine (CID 159474036) is benzoyl isocyanate;7-bromo-4-chloro-1-oxidoquinolin-1-ium;2-(7-bromo-4-chloroquinolin-2-yl)-1-phenylethanone;7-bromo-4-N-(2-thiophen-2-ylethyl)quinoline-2,4-diamine;methane;7-(1H-pyrazol-5-yl)-4-N-(2-thiophen-2-ylethyl)quinoline-2,4-diamine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrrole;2-thiophen-2-ylethanamine.
What is the SMILES notation for benzoyl isocyanate;7-bromo-4-chloro-1-oxidoquinolin-1-ium;2-(7-bromo-4-chloroquinolin-2-yl)-1-phenylethanone;7-bromo-4-N-(2-thiophen-2-ylethyl)quinoline-2,4-diamine;methane;7-(1H-pyrazol-5-yl)-4-N-(2-thiophen-2-ylethyl)quinoline-2,4-diamine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrrole;2-thiophen-2-ylethanamine?
The canonical SMILES for benzoyl isocyanate;7-bromo-4-chloro-1-oxidoquinolin-1-ium;2-(7-bromo-4-chloroquinolin-2-yl)-1-phenylethanone;7-bromo-4-N-(2-thiophen-2-ylethyl)quinoline-2,4-diamine;methane;7-(1H-pyrazol-5-yl)-4-N-(2-thiophen-2-ylethyl)quinoline-2,4-diamine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrrole;2-thiophen-2-ylethanamine is C.C.C.CC1(C)OB(C2=CC=NC2)OC1(C)C.NCCc1cccs1.Nc1cc(NCCc2cccs2)c2ccc(-c3ccn[nH]3)cc2n1.Nc1cc(NCCc2cccs2)c2ccc(Br)cc2n1.O=C(Cc1cc(Cl)c2ccc(Br)cc2n1)c1ccccc1.O=C=NC(=O)c1ccccc1.[O-][n+]1ccc(Cl)c2ccc(Br)cc21.
What is the InChIKey of benzoyl isocyanate;7-bromo-4-chloro-1-oxidoquinolin-1-ium;2-(7-bromo-4-chloroquinolin-2-yl)-1-phenylethanone;7-bromo-4-N-(2-thiophen-2-ylethyl)quinoline-2,4-diamine;methane;7-(1H-pyrazol-5-yl)-4-N-(2-thiophen-2-ylethyl)quinoline-2,4-diamine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrrole;2-thiophen-2-ylethanamine?
The InChIKey is LWDRHAJGAVAUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5S.C17H11BrClNO.C15H14BrN3S.C10H16BNO2.C9H5BrClNO.C8H5NO2.C6H9NS.3CH4/c19-18-11-16(20-7-5-13-2-1-9-24-13)14-4-3-12(10-17(14)22-18)15-6-8-21-23-15;18-12-6-7-14-15(19)9-13(20-16(14)8-12)10-17(21)11-4-2-1-3-5-11;16-10-3-4-12-13(9-15(17)19-14(12)8-10)18-6-5-11-2-1-7-20-11;1-9(2)10(3,4)14-11(13-9)8-5-6-12-7-8;10-6-1-2-7-8(11)3-4-12(13)9(7)5-6;10-6-9-8(11)7-4-2-1-3-5-7;7-4-3-6-2-1-5-8-6;;;/h1-4,6,8-11H,5,7H2,(H,21,23)(H3,19,20,22);1-9H,10H2;1-4,7-9H,5-6H2,(H3,17,18,19);5-6H,7H2,1-4H3;1-5H;1-5H;1-2,5H,3-4,7H2;3*1H4.
What are the key properties of benzoyl isocyanate;7-bromo-4-chloro-1-oxidoquinolin-1-ium;2-(7-bromo-4-chloroquinolin-2-yl)-1-phenylethanone;7-bromo-4-N-(2-thiophen-2-ylethyl)quinoline-2,4-diamine;methane;7-(1H-pyrazol-5-yl)-4-N-(2-thiophen-2-ylethyl)quinoline-2,4-diamine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrrole;2-thiophen-2-ylethanamine?
benzoyl isocyanate;7-bromo-4-chloro-1-oxidoquinolin-1-ium;2-(7-bromo-4-chloroquinolin-2-yl)-1-phenylethanone;7-bromo-4-N-(2-thiophen-2-ylethyl)quinoline-2,4-diamine;methane;7-(1H-pyrazol-5-yl)-4-N-(2-thiophen-2-ylethyl)quinoline-2,4-diamine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrrole;2-thiophen-2-ylethanamine has a molecular weight of 1818.37 g/mol, XLogP of 22.13, 16 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for benzoyl isocyanate;7-bromo-4-chloro-1-oxidoquinolin-1-ium;2-(7-bromo-4-chloroquinolin-2-yl)-1-phenylethanone;7-bromo-4-N-(2-thiophen-2-ylethyl)quinoline-2,4-diamine;methane;7-(1H-pyrazol-5-yl)-4-N-(2-thiophen-2-ylethyl)quinoline-2,4-diamine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrrole;2-thiophen-2-ylethanamine is sourced from PubChem (CID 159474036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).