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

C83H80BBr3Cl2N14O6S3 — CID 167547389

IUPACbenzoyl 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
SMILESC.CC1(C)OB(c2ccn[nH]2)OC1(C)C.NCCc1cccs1.Nc1cc(NCCc2cccs2)c2ccc(-c3ccn[nH]3)cc2n1.Nc1cc(NCCc2cccs2)c2ccc(Br)cc2n1.O=C(Nc1cc(Cl)c2ccc(Br)cc2c1)c1ccccc1.O=C=NC(=O)c1ccccc1.[O-][n+]1ccc(Cl)c2ccc(Br)cc21
InChIInChI=1S/C18H17N5S.C17H11BrClNO.C15H14BrN3S.C9H15BN2O2.C9H5BrClNO.C8H5NO2.C6H9NS.CH4/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;18-13-6-7-15-12(8-13)9-14(10-16(15)19)20-17(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;1-8(2)9(3,4)14-10(13-8)7-5-6-11-12-7;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);1-10H,(H,20,21);1-4,7-9H,5-6H2,(H3,17,18,19);5-6H,1-4H3,(H,11,12);1-5H;1-5H;1-2,5H,3-4,7H2;1H4
InChIKeyBYRLYPOKSPNYEX-UHFFFAOYSA-N
MW1787.28 g/mol
LogP20.37
Rot. Bonds15

About 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

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 (PubChem CID 167547389) has the molecular formula C83H80BBr3Cl2N14O6S3 and a molecular weight of 1787.28 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzoyl 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
PubChem CID167547389
Molecular FormulaC83H80BBr3Cl2N14O6S3
Molecular Weight1787.28 g/mol
Exact Mass1782.26
IUPAC Namebenzoyl 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
SMILESC.CC1(C)OB(c2ccn[nH]2)OC1(C)C.NCCc1cccs1.Nc1cc(NCCc2cccs2)c2ccc(-c3ccn[nH]3)cc2n1.Nc1cc(NCCc2cccs2)c2ccc(Br)cc2n1.O=C(Nc1cc(Cl)c2ccc(Br)cc2c1)c1ccccc1.O=C=NC(=O)c1ccccc1.[O-][n+]1ccc(Cl)c2ccc(Br)cc21
InChIInChI=1S/C18H17N5S.C17H11BrClNO.C15H14BrN3S.C9H15BN2O2.C9H5BrClNO.C8H5NO2.C6H9NS.CH4/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;18-13-6-7-15-12(8-13)9-14(10-16(15)19)20-17(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;1-8(2)9(3,4)14-10(13-8)7-5-6-11-12-7;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);1-10H,(H,20,21);1-4,7-9H,5-6H2,(H3,17,18,19);5-6H,1-4H3,(H,11,12);1-5H;1-5H;1-2,5H,3-4,7H2;1H4
InChIKeyBYRLYPOKSPNYEX-UHFFFAOYSA-N
XLogP20.37
TPSA306.26 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms112
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001787.28
LogP ≤ 520.37
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

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;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 with MolForge

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Related Compounds

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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CC1(C)OB(c2ccn[nH]2)OC1(C)C.NCCc1cccs1.Nc1cc(NCCc2cccs2)c2ccc(-c3ccn[nH]3)cc2n1.Nc1cc(NCCc2cccs2)c2ccc(Br)cc2n1.O=C(Nc1cc(Cl)c2ccc(Br)cc2c1)c1ccccc1.O=C=NC(=O)c1ccccc1.[O-][n+]1ccc(Cl)c2ccc(Br)cc21.
What is the InChIKey of 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?
The InChIKey is BYRLYPOKSPNYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5S.C17H11BrClNO.C15H14BrN3S.C9H15BN2O2.C9H5BrClNO.C8H5NO2.C6H9NS.CH4/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;18-13-6-7-15-12(8-13)9-14(10-16(15)19)20-17(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;1-8(2)9(3,4)14-10(13-8)7-5-6-11-12-7;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);1-10H,(H,20,21);1-4,7-9H,5-6H2,(H3,17,18,19);5-6H,1-4H3,(H,11,12);1-5H;1-5H;1-2,5H,3-4,7H2;1H4.
What are the key properties of 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?
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 has a molecular weight of 1787.28 g/mol, XLogP of 20.37, 15 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167547389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).