acetic acid;3,7-dibromo-1,5-naphthyridine;(E)-3-[5-[7-[5-[(Z)-2-isocyano-2-thiophen-2-ylethenyl]thiophen-2-yl]-1,5-naphthyridin-3-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile;5-[7-(5-methoxythiophen-2-yl)-1,5-naphthyridin-3-yl]thiophene-2-carbaldehyde;2-(5-methoxythiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1,5-naphthyridine;2-thiophen-2-ylacetonitrile

C83H64BBr2N11O7S8 — CID 159256929

IUPACacetic acid;3,7-dibromo-1,5-naphthyridine;(E)-3-[5-[7-[5-[(Z)-2-isocyano-2-thiophen-2-ylethenyl]thiophen-2-yl]-1,5-naphthyridin-3-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile;5-[7-(5-methoxythiophen-2-yl)-1,5-naphthyridin-3-yl]thiophene-2-carbaldehyde;2-(5-methoxythiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1,5-naphthyridine;2-thiophen-2-ylacetonitrile
SMILESBrc1cnc2cc(Br)cnc2c1.CC(=O)O.COc1ccc(-c2cnc3cc(-c4ccc(C=O)s4)cnc3c2)s1.COc1ccc(B2OC(C)(C)C(C)(C)O2)s1.N#CCc1cccs1.[C-]#[N+]/C(=C\c1ccc(-c2cnc3cc(-c4ccc(/C=C(\C#N)c5cccs5)s4)cnc3c2)s1)c1cccs1.c1cnc2cccnc2c1
InChIInChI=1S/C30H16N4S4.C18H12N2O2S2.C11H17BO3S.C8H4Br2N2.C8H6N2.C6H5NS.C2H4O2/c1-32-26(30-5-3-11-36-30)15-23-7-9-29(38-23)21-14-25-24(34-18-21)13-20(17-33-25)28-8-6-22(37-28)12-19(16-31)27-4-2-10-35-27;1-22-18-5-4-17(24-18)12-7-15-14(20-9-12)6-11(8-19-15)16-3-2-13(10-21)23-16;1-10(2)11(3,4)15-12(14-10)8-6-7-9(13-5)16-8;9-5-1-7-8(12-3-5)2-6(10)4-11-7;1-3-7-8(9-5-1)4-2-6-10-7;7-4-3-6-2-1-5-8-6;1-2(3)4/h2-15,17-18H;2-10H,1H3;6-7H,1-5H3;1-4H;1-6H;1-2,5H,3H2;1H3,(H,3,4)/b19-12+,26-15-;;;;;;
InChIKeyVGSLIEJMLLLZMX-VMDZKEFASA-N
MW1754.65 g/mol
LogP23.34
Rot. Bonds13

About acetic acid;3,7-dibromo-1,5-naphthyridine;(E)-3-[5-[7-[5-[(Z)-2-isocyano-2-thiophen-2-ylethenyl]thiophen-2-yl]-1,5-naphthyridin-3-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile;5-[7-(5-methoxythiophen-2-yl)-1,5-naphthyridin-3-yl]thiophene-2-carbaldehyde;2-(5-methoxythiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1,5-naphthyridine;2-thiophen-2-ylacetonitrile

acetic acid;3,7-dibromo-1,5-naphthyridine;(E)-3-[5-[7-[5-[(Z)-2-isocyano-2-thiophen-2-ylethenyl]thiophen-2-yl]-1,5-naphthyridin-3-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile;5-[7-(5-methoxythiophen-2-yl)-1,5-naphthyridin-3-yl]thiophene-2-carbaldehyde;2-(5-methoxythiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1,5-naphthyridine;2-thiophen-2-ylacetonitrile (PubChem CID 159256929) has the molecular formula C83H64BBr2N11O7S8 and a molecular weight of 1754.65 g/mol. Its IUPAC name is acetic acid;3,7-dibromo-1,5-naphthyridine;(E)-3-[5-[7-[5-[(Z)-2-isocyano-2-thiophen-2-ylethenyl]thiophen-2-yl]-1,5-naphthyridin-3-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile;5-[7-(5-methoxythiophen-2-yl)-1,5-naphthyridin-3-yl]thiophene-2-carbaldehyde;2-(5-methoxythiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1,5-naphthyridine;2-thiophen-2-ylacetonitrile.

Molecular Properties

Compound Nameacetic acid;3,7-dibromo-1,5-naphthyridine;(E)-3-[5-[7-[5-[(Z)-2-isocyano-2-thiophen-2-ylethenyl]thiophen-2-yl]-1,5-naphthyridin-3-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile;5-[7-(5-methoxythiophen-2-yl)-1,5-naphthyridin-3-yl]thiophene-2-carbaldehyde;2-(5-methoxythiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1,5-naphthyridine;2-thiophen-2-ylacetonitrile
PubChem CID159256929
Molecular FormulaC83H64BBr2N11O7S8
Molecular Weight1754.65 g/mol
Exact Mass1751.12
IUPAC Nameacetic acid;3,7-dibromo-1,5-naphthyridine;(E)-3-[5-[7-[5-[(Z)-2-isocyano-2-thiophen-2-ylethenyl]thiophen-2-yl]-1,5-naphthyridin-3-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile;5-[7-(5-methoxythiophen-2-yl)-1,5-naphthyridin-3-yl]thiophene-2-carbaldehyde;2-(5-methoxythiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1,5-naphthyridine;2-thiophen-2-ylacetonitrile
SMILESBrc1cnc2cc(Br)cnc2c1.CC(=O)O.COc1ccc(-c2cnc3cc(-c4ccc(C=O)s4)cnc3c2)s1.COc1ccc(B2OC(C)(C)C(C)(C)O2)s1.N#CCc1cccs1.[C-]#[N+]/C(=C\c1ccc(-c2cnc3cc(-c4ccc(/C=C(\C#N)c5cccs5)s4)cnc3c2)s1)c1cccs1.c1cnc2cccnc2c1
InChIInChI=1S/C30H16N4S4.C18H12N2O2S2.C11H17BO3S.C8H4Br2N2.C8H6N2.C6H5NS.C2H4O2/c1-32-26(30-5-3-11-36-30)15-23-7-9-29(38-23)21-14-25-24(34-18-21)13-20(17-33-25)28-8-6-22(37-28)12-19(16-31)27-4-2-10-35-27;1-22-18-5-4-17(24-18)12-7-15-14(20-9-12)6-11(8-19-15)16-3-2-13(10-21)23-16;1-10(2)11(3,4)15-12(14-10)8-6-7-9(13-5)16-8;9-5-1-7-8(12-3-5)2-6(10)4-11-7;1-3-7-8(9-5-1)4-2-6-10-7;7-4-3-6-2-1-5-8-6;1-2(3)4/h2-15,17-18H;2-10H,1H3;6-7H,1-5H3;1-4H;1-6H;1-2,5H,3H2;1H3,(H,3,4)/b19-12+,26-15-;;;;;;
InChIKeyVGSLIEJMLLLZMX-VMDZKEFASA-N
XLogP23.34
TPSA246.35 Ų
H-Bond Donors1
H-Bond Acceptors24
Rotatable Bonds13
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001754.65
LogP ≤ 523.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze acetic acid;3,7-dibromo-1,5-naphthyridine;(E)-3-[5-[7-[5-[(Z)-2-isocyano-2-thiophen-2-ylethenyl]thiophen-2-yl]-1,5-naphthyridin-3-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile;5-[7-(5-methoxythiophen-2-yl)-1,5-naphthyridin-3-yl]thiophene-2-carbaldehyde;2-(5-methoxythiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1,5-naphthyridine;2-thiophen-2-ylacetonitrile with MolForge

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Related Compounds

(E)-3-[5-[5-[6-ethenyl-5-[ethyl(methyl)amino]-3-pyridinyl]thiophen-2-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile
CID 163728059
3-[5-[4-[5-(2-cyano-2-thiophen-2-ylethenyl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile
CID 123663793
3-(4-bromophenyl)-2-thiophen-2-ylprop-2-enenitrile
CID 90809747
(E)-3-quinolin-4-yl-2-thiophen-2-ylprop-2-enenitrile
CID 11964707
pyridine;2-thiophen-2-ylacetonitrile
CID 175390831
(E)-3-[5-[4-[5-[(Z)-2-isocyano-2-(1,3-thiazol-2-yl)ethenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2-(1,3-thiazol-2-yl)prop-2-enenitrile
CID 140849868
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-2-ylpropan-1-one
CID 132558418
(E)-3-[5-(4-bromophenyl)thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 33394644
2-(5-acetylthiophen-2-yl)-3-thiophen-2-ylprop-2-enenitrile
CID 3833852
(Z)-2-isocyano-3-(5-thiophen-2-ylthiophen-2-yl)prop-2-enenitrile
CID 123586284
(E)-3-[5-[5-[4-[5-[5-[(Z)-2-isocyano-2-(1,3-thiazol-2-yl)ethenyl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thiophen-2-yl]-2-(1,3-thiazol-2-yl)prop-2-enenitrile
CID 140849873
3-[5-(4-bromophenyl)thiophen-2-yl]-N-(2-methoxyethyl)-2-methylprop-2-en-1-amine
CID 79344307

Frequently Asked Questions

What is the IUPAC name of acetic acid;3,7-dibromo-1,5-naphthyridine;(E)-3-[5-[7-[5-[(Z)-2-isocyano-2-thiophen-2-ylethenyl]thiophen-2-yl]-1,5-naphthyridin-3-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile;5-[7-(5-methoxythiophen-2-yl)-1,5-naphthyridin-3-yl]thiophene-2-carbaldehyde;2-(5-methoxythiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1,5-naphthyridine;2-thiophen-2-ylacetonitrile?
The IUPAC name of acetic acid;3,7-dibromo-1,5-naphthyridine;(E)-3-[5-[7-[5-[(Z)-2-isocyano-2-thiophen-2-ylethenyl]thiophen-2-yl]-1,5-naphthyridin-3-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile;5-[7-(5-methoxythiophen-2-yl)-1,5-naphthyridin-3-yl]thiophene-2-carbaldehyde;2-(5-methoxythiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1,5-naphthyridine;2-thiophen-2-ylacetonitrile (CID 159256929) is acetic acid;3,7-dibromo-1,5-naphthyridine;(E)-3-[5-[7-[5-[(Z)-2-isocyano-2-thiophen-2-ylethenyl]thiophen-2-yl]-1,5-naphthyridin-3-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile;5-[7-(5-methoxythiophen-2-yl)-1,5-naphthyridin-3-yl]thiophene-2-carbaldehyde;2-(5-methoxythiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1,5-naphthyridine;2-thiophen-2-ylacetonitrile.
What is the SMILES notation for acetic acid;3,7-dibromo-1,5-naphthyridine;(E)-3-[5-[7-[5-[(Z)-2-isocyano-2-thiophen-2-ylethenyl]thiophen-2-yl]-1,5-naphthyridin-3-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile;5-[7-(5-methoxythiophen-2-yl)-1,5-naphthyridin-3-yl]thiophene-2-carbaldehyde;2-(5-methoxythiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1,5-naphthyridine;2-thiophen-2-ylacetonitrile?
The canonical SMILES for acetic acid;3,7-dibromo-1,5-naphthyridine;(E)-3-[5-[7-[5-[(Z)-2-isocyano-2-thiophen-2-ylethenyl]thiophen-2-yl]-1,5-naphthyridin-3-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile;5-[7-(5-methoxythiophen-2-yl)-1,5-naphthyridin-3-yl]thiophene-2-carbaldehyde;2-(5-methoxythiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1,5-naphthyridine;2-thiophen-2-ylacetonitrile is Brc1cnc2cc(Br)cnc2c1.CC(=O)O.COc1ccc(-c2cnc3cc(-c4ccc(C=O)s4)cnc3c2)s1.COc1ccc(B2OC(C)(C)C(C)(C)O2)s1.N#CCc1cccs1.[C-]#[N+]/C(=C\c1ccc(-c2cnc3cc(-c4ccc(/C=C(\C#N)c5cccs5)s4)cnc3c2)s1)c1cccs1.c1cnc2cccnc2c1.
What is the InChIKey of acetic acid;3,7-dibromo-1,5-naphthyridine;(E)-3-[5-[7-[5-[(Z)-2-isocyano-2-thiophen-2-ylethenyl]thiophen-2-yl]-1,5-naphthyridin-3-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile;5-[7-(5-methoxythiophen-2-yl)-1,5-naphthyridin-3-yl]thiophene-2-carbaldehyde;2-(5-methoxythiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1,5-naphthyridine;2-thiophen-2-ylacetonitrile?
The InChIKey is VGSLIEJMLLLZMX-VMDZKEFASA-N. The full InChI is InChI=1S/C30H16N4S4.C18H12N2O2S2.C11H17BO3S.C8H4Br2N2.C8H6N2.C6H5NS.C2H4O2/c1-32-26(30-5-3-11-36-30)15-23-7-9-29(38-23)21-14-25-24(34-18-21)13-20(17-33-25)28-8-6-22(37-28)12-19(16-31)27-4-2-10-35-27;1-22-18-5-4-17(24-18)12-7-15-14(20-9-12)6-11(8-19-15)16-3-2-13(10-21)23-16;1-10(2)11(3,4)15-12(14-10)8-6-7-9(13-5)16-8;9-5-1-7-8(12-3-5)2-6(10)4-11-7;1-3-7-8(9-5-1)4-2-6-10-7;7-4-3-6-2-1-5-8-6;1-2(3)4/h2-15,17-18H;2-10H,1H3;6-7H,1-5H3;1-4H;1-6H;1-2,5H,3H2;1H3,(H,3,4)/b19-12+,26-15-;;;;;;.
What are the key properties of acetic acid;3,7-dibromo-1,5-naphthyridine;(E)-3-[5-[7-[5-[(Z)-2-isocyano-2-thiophen-2-ylethenyl]thiophen-2-yl]-1,5-naphthyridin-3-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile;5-[7-(5-methoxythiophen-2-yl)-1,5-naphthyridin-3-yl]thiophene-2-carbaldehyde;2-(5-methoxythiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1,5-naphthyridine;2-thiophen-2-ylacetonitrile?
acetic acid;3,7-dibromo-1,5-naphthyridine;(E)-3-[5-[7-[5-[(Z)-2-isocyano-2-thiophen-2-ylethenyl]thiophen-2-yl]-1,5-naphthyridin-3-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile;5-[7-(5-methoxythiophen-2-yl)-1,5-naphthyridin-3-yl]thiophene-2-carbaldehyde;2-(5-methoxythiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1,5-naphthyridine;2-thiophen-2-ylacetonitrile has a molecular weight of 1754.65 g/mol, XLogP of 23.34, 13 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3,7-dibromo-1,5-naphthyridine;(E)-3-[5-[7-[5-[(Z)-2-isocyano-2-thiophen-2-ylethenyl]thiophen-2-yl]-1,5-naphthyridin-3-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile;5-[7-(5-methoxythiophen-2-yl)-1,5-naphthyridin-3-yl]thiophene-2-carbaldehyde;2-(5-methoxythiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1,5-naphthyridine;2-thiophen-2-ylacetonitrile is sourced from PubChem (CID 159256929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).