2-(1-benzofuran-2-carbonyl)quinoline-4-carbonitrile;(E)-1-(1,3-benzothiazol-2-yl)-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one;(E)-1-(1,3-benzoxazol-2-yl)-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one;bis(1-ethylbenzimidazol-2-yl)methanone;(5-chloro-1,3-benzothiazol-2-yl)-(4-methylphenyl)methanone;[4-(diethylamino)phenyl]-isoquinolin-1-ylmethanone;(E)-1-(3,3-dimethylindol-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one

C149H117ClN14O10S2 — CID 159037465

IUPAC2-(1-benzofuran-2-carbonyl)quinoline-4-carbonitrile;(E)-1-(1,3-benzothiazol-2-yl)-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one;(E)-1-(1,3-benzoxazol-2-yl)-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one;bis(1-ethylbenzimidazol-2-yl)methanone;(5-chloro-1,3-benzothiazol-2-yl)-(4-methylphenyl)methanone;[4-(diethylamino)phenyl]-isoquinolin-1-ylmethanone;(E)-1-(3,3-dimethylindol-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCCN(CC)c1ccc(C(=O)c2nccc3ccccc23)cc1.CCn1c(C(=O)c2nc3ccccc3n2CC)nc2ccccc21.COc1ccc(/C=C/C(=O)C2=Nc3ccccc3C2(C)C)cc1.Cc1ccc(C(=O)c2nc3cc(Cl)ccc3s2)cc1.N#Cc1cc(C(=O)c2cc3ccccc3o2)nc2ccccc12.O=C(/C=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1)c1nc2ccccc2o1.O=C(/C=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1)c1nc2ccccc2s1
InChIInChI=1S/C28H20N2O2.C28H20N2OS.C20H20N2O.C20H19NO2.C19H18N4O.C19H10N2O2.C15H10ClNOS/c2*31-26(28-29-25-13-7-8-14-27(25)32-28)20-17-21-15-18-24(19-16-21)30(22-9-3-1-4-10-22)23-11-5-2-6-12-23;1-3-22(4-2)17-11-9-16(10-12-17)20(23)19-18-8-6-5-7-15(18)13-14-21-19;1-20(2)16-6-4-5-7-17(16)21-19(20)18(22)13-10-14-8-11-15(23-3)12-9-14;1-3-22-15-11-7-5-9-13(15)20-18(22)17(24)19-21-14-10-6-8-12-16(14)23(19)4-2;20-11-13-9-16(21-15-7-3-2-6-14(13)15)19(22)18-10-12-5-1-4-8-17(12)23-18;1-9-2-4-10(5-3-9)14(18)15-17-12-8-11(16)6-7-13(12)19-15/h2*1-20H;5-14H,3-4H2,1-2H3;4-13H,1-3H3;5-12H,3-4H2,1-2H3;1-10H;2-8H,1H3/b2*20-17+;;13-10+;;;
InChIKeyJVQBCICVLCPLTB-FCJZDONBSA-N
MW2363.25 g/mol
LogP35.74
Rot. Bonds29

About 2-(1-benzofuran-2-carbonyl)quinoline-4-carbonitrile;(E)-1-(1,3-benzothiazol-2-yl)-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one;(E)-1-(1,3-benzoxazol-2-yl)-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one;bis(1-ethylbenzimidazol-2-yl)methanone;(5-chloro-1,3-benzothiazol-2-yl)-(4-methylphenyl)methanone;[4-(diethylamino)phenyl]-isoquinolin-1-ylmethanone;(E)-1-(3,3-dimethylindol-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one

2-(1-benzofuran-2-carbonyl)quinoline-4-carbonitrile;(E)-1-(1,3-benzothiazol-2-yl)-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one;(E)-1-(1,3-benzoxazol-2-yl)-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one;bis(1-ethylbenzimidazol-2-yl)methanone;(5-chloro-1,3-benzothiazol-2-yl)-(4-methylphenyl)methanone;[4-(diethylamino)phenyl]-isoquinolin-1-ylmethanone;(E)-1-(3,3-dimethylindol-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 159037465) has the molecular formula C149H117ClN14O10S2 and a molecular weight of 2363.25 g/mol. Its IUPAC name is 2-(1-benzofuran-2-carbonyl)quinoline-4-carbonitrile;(E)-1-(1,3-benzothiazol-2-yl)-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one;(E)-1-(1,3-benzoxazol-2-yl)-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one;bis(1-ethylbenzimidazol-2-yl)methanone;(5-chloro-1,3-benzothiazol-2-yl)-(4-methylphenyl)methanone;[4-(diethylamino)phenyl]-isoquinolin-1-ylmethanone;(E)-1-(3,3-dimethylindol-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name2-(1-benzofuran-2-carbonyl)quinoline-4-carbonitrile;(E)-1-(1,3-benzothiazol-2-yl)-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one;(E)-1-(1,3-benzoxazol-2-yl)-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one;bis(1-ethylbenzimidazol-2-yl)methanone;(5-chloro-1,3-benzothiazol-2-yl)-(4-methylphenyl)methanone;[4-(diethylamino)phenyl]-isoquinolin-1-ylmethanone;(E)-1-(3,3-dimethylindol-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID159037465
Molecular FormulaC149H117ClN14O10S2
Molecular Weight2363.25 g/mol
Exact Mass2360.82
IUPAC Name2-(1-benzofuran-2-carbonyl)quinoline-4-carbonitrile;(E)-1-(1,3-benzothiazol-2-yl)-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one;(E)-1-(1,3-benzoxazol-2-yl)-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one;bis(1-ethylbenzimidazol-2-yl)methanone;(5-chloro-1,3-benzothiazol-2-yl)-(4-methylphenyl)methanone;[4-(diethylamino)phenyl]-isoquinolin-1-ylmethanone;(E)-1-(3,3-dimethylindol-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCCN(CC)c1ccc(C(=O)c2nccc3ccccc23)cc1.CCn1c(C(=O)c2nc3ccccc3n2CC)nc2ccccc21.COc1ccc(/C=C/C(=O)C2=Nc3ccccc3C2(C)C)cc1.Cc1ccc(C(=O)c2nc3cc(Cl)ccc3s2)cc1.N#Cc1cc(C(=O)c2cc3ccccc3o2)nc2ccccc12.O=C(/C=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1)c1nc2ccccc2o1.O=C(/C=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1)c1nc2ccccc2s1
InChIInChI=1S/C28H20N2O2.C28H20N2OS.C20H20N2O.C20H19NO2.C19H18N4O.C19H10N2O2.C15H10ClNOS/c2*31-26(28-29-25-13-7-8-14-27(25)32-28)20-17-21-15-18-24(19-16-21)30(22-9-3-1-4-10-22)23-11-5-2-6-12-23;1-3-22(4-2)17-11-9-16(10-12-17)20(23)19-18-8-6-5-7-15(18)13-14-21-19;1-20(2)16-6-4-5-7-17(16)21-19(20)18(22)13-10-14-8-11-15(23-3)12-9-14;1-3-22-15-11-7-5-9-13(15)20-18(22)17(24)19-21-14-10-6-8-12-16(14)23(19)4-2;20-11-13-9-16(21-15-7-3-2-6-14(13)15)19(22)18-10-12-5-1-4-8-17(12)23-18;1-9-2-4-10(5-3-9)14(18)15-17-12-8-11(16)6-7-13(12)19-15/h2*1-20H;5-14H,3-4H2,1-2H3;4-13H,1-3H3;5-12H,3-4H2,1-2H3;1-10H;2-8H,1H3/b2*20-17+;;13-10+;;;
InChIKeyJVQBCICVLCPLTB-FCJZDONBSA-N
XLogP35.74
TPSA300.96 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds29
Heavy Atoms176
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002363.25
LogP ≤ 535.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-(1-benzofuran-2-carbonyl)quinoline-4-carbonitrile;(E)-1-(1,3-benzothiazol-2-yl)-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one;(E)-1-(1,3-benzoxazol-2-yl)-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one;bis(1-ethylbenzimidazol-2-yl)methanone;(5-chloro-1,3-benzothiazol-2-yl)-(4-methylphenyl)methanone;[4-(diethylamino)phenyl]-isoquinolin-1-ylmethanone;(E)-1-(3,3-dimethylindol-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-2-carbonyl)quinoline-4-carbonitrile;(E)-1-(1,3-benzothiazol-2-yl)-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one;(E)-1-(1,3-benzoxazol-2-yl)-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one;bis(1-ethylbenzimidazol-2-yl)methanone;(5-chloro-1,3-benzothiazol-2-yl)-(4-methylphenyl)methanone;[4-(diethylamino)phenyl]-isoquinolin-1-ylmethanone;(E)-1-(3,3-dimethylindol-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of 2-(1-benzofuran-2-carbonyl)quinoline-4-carbonitrile;(E)-1-(1,3-benzothiazol-2-yl)-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one;(E)-1-(1,3-benzoxazol-2-yl)-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one;bis(1-ethylbenzimidazol-2-yl)methanone;(5-chloro-1,3-benzothiazol-2-yl)-(4-methylphenyl)methanone;[4-(diethylamino)phenyl]-isoquinolin-1-ylmethanone;(E)-1-(3,3-dimethylindol-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one (CID 159037465) is 2-(1-benzofuran-2-carbonyl)quinoline-4-carbonitrile;(E)-1-(1,3-benzothiazol-2-yl)-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one;(E)-1-(1,3-benzoxazol-2-yl)-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one;bis(1-ethylbenzimidazol-2-yl)methanone;(5-chloro-1,3-benzothiazol-2-yl)-(4-methylphenyl)methanone;[4-(diethylamino)phenyl]-isoquinolin-1-ylmethanone;(E)-1-(3,3-dimethylindol-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 2-(1-benzofuran-2-carbonyl)quinoline-4-carbonitrile;(E)-1-(1,3-benzothiazol-2-yl)-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one;(E)-1-(1,3-benzoxazol-2-yl)-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one;bis(1-ethylbenzimidazol-2-yl)methanone;(5-chloro-1,3-benzothiazol-2-yl)-(4-methylphenyl)methanone;[4-(diethylamino)phenyl]-isoquinolin-1-ylmethanone;(E)-1-(3,3-dimethylindol-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 2-(1-benzofuran-2-carbonyl)quinoline-4-carbonitrile;(E)-1-(1,3-benzothiazol-2-yl)-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one;(E)-1-(1,3-benzoxazol-2-yl)-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one;bis(1-ethylbenzimidazol-2-yl)methanone;(5-chloro-1,3-benzothiazol-2-yl)-(4-methylphenyl)methanone;[4-(diethylamino)phenyl]-isoquinolin-1-ylmethanone;(E)-1-(3,3-dimethylindol-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one is CCN(CC)c1ccc(C(=O)c2nccc3ccccc23)cc1.CCn1c(C(=O)c2nc3ccccc3n2CC)nc2ccccc21.COc1ccc(/C=C/C(=O)C2=Nc3ccccc3C2(C)C)cc1.Cc1ccc(C(=O)c2nc3cc(Cl)ccc3s2)cc1.N#Cc1cc(C(=O)c2cc3ccccc3o2)nc2ccccc12.O=C(/C=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1)c1nc2ccccc2o1.O=C(/C=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1)c1nc2ccccc2s1.
What is the InChIKey of 2-(1-benzofuran-2-carbonyl)quinoline-4-carbonitrile;(E)-1-(1,3-benzothiazol-2-yl)-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one;(E)-1-(1,3-benzoxazol-2-yl)-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one;bis(1-ethylbenzimidazol-2-yl)methanone;(5-chloro-1,3-benzothiazol-2-yl)-(4-methylphenyl)methanone;[4-(diethylamino)phenyl]-isoquinolin-1-ylmethanone;(E)-1-(3,3-dimethylindol-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is JVQBCICVLCPLTB-FCJZDONBSA-N. The full InChI is InChI=1S/C28H20N2O2.C28H20N2OS.C20H20N2O.C20H19NO2.C19H18N4O.C19H10N2O2.C15H10ClNOS/c2*31-26(28-29-25-13-7-8-14-27(25)32-28)20-17-21-15-18-24(19-16-21)30(22-9-3-1-4-10-22)23-11-5-2-6-12-23;1-3-22(4-2)17-11-9-16(10-12-17)20(23)19-18-8-6-5-7-15(18)13-14-21-19;1-20(2)16-6-4-5-7-17(16)21-19(20)18(22)13-10-14-8-11-15(23-3)12-9-14;1-3-22-15-11-7-5-9-13(15)20-18(22)17(24)19-21-14-10-6-8-12-16(14)23(19)4-2;20-11-13-9-16(21-15-7-3-2-6-14(13)15)19(22)18-10-12-5-1-4-8-17(12)23-18;1-9-2-4-10(5-3-9)14(18)15-17-12-8-11(16)6-7-13(12)19-15/h2*1-20H;5-14H,3-4H2,1-2H3;4-13H,1-3H3;5-12H,3-4H2,1-2H3;1-10H;2-8H,1H3/b2*20-17+;;13-10+;;;.
What are the key properties of 2-(1-benzofuran-2-carbonyl)quinoline-4-carbonitrile;(E)-1-(1,3-benzothiazol-2-yl)-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one;(E)-1-(1,3-benzoxazol-2-yl)-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one;bis(1-ethylbenzimidazol-2-yl)methanone;(5-chloro-1,3-benzothiazol-2-yl)-(4-methylphenyl)methanone;[4-(diethylamino)phenyl]-isoquinolin-1-ylmethanone;(E)-1-(3,3-dimethylindol-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one?
2-(1-benzofuran-2-carbonyl)quinoline-4-carbonitrile;(E)-1-(1,3-benzothiazol-2-yl)-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one;(E)-1-(1,3-benzoxazol-2-yl)-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one;bis(1-ethylbenzimidazol-2-yl)methanone;(5-chloro-1,3-benzothiazol-2-yl)-(4-methylphenyl)methanone;[4-(diethylamino)phenyl]-isoquinolin-1-ylmethanone;(E)-1-(3,3-dimethylindol-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 2363.25 g/mol, XLogP of 35.74, 29 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-2-carbonyl)quinoline-4-carbonitrile;(E)-1-(1,3-benzothiazol-2-yl)-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one;(E)-1-(1,3-benzoxazol-2-yl)-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one;bis(1-ethylbenzimidazol-2-yl)methanone;(5-chloro-1,3-benzothiazol-2-yl)-(4-methylphenyl)methanone;[4-(diethylamino)phenyl]-isoquinolin-1-ylmethanone;(E)-1-(3,3-dimethylindol-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 159037465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).