2-chloroacetyl chloride;N'-hydroxybenzenecarboximidamide;4,5,6-trimethyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)thieno[2,3-b]pyridin-3-amine;4,5,6-trimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile

C36H36Cl2N8O3S2 — CID 172982113

IUPAC2-chloroacetyl chloride;N'-hydroxybenzenecarboximidamide;4,5,6-trimethyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)thieno[2,3-b]pyridin-3-amine;4,5,6-trimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESCc1[nH]c(=S)c(C#N)c(C)c1C.Cc1nc2sc(-c3nc(-c4ccccc4)no3)c(N)c2c(C)c1C.N/C(=N\O)c1ccccc1.O=C(Cl)CCl
InChIInChI=1S/C18H16N4OS.C9H10N2S.C7H8N2O.C2H2Cl2O/c1-9-10(2)13-14(19)15(24-18(13)20-11(9)3)17-21-16(22-23-17)12-7-5-4-6-8-12;1-5-6(2)8(4-10)9(12)11-7(5)3;8-7(9-10)6-4-2-1-3-5-6;3-1-2(4)5/h4-8H,19H2,1-3H3;1-3H3,(H,11,12);1-5,10H,(H2,8,9);1H2
InChIKeyQRUOTRLBIPDLGH-UHFFFAOYSA-N
MW763.78 g/mol
LogP8.83
Rot. Bonds4

About 2-chloroacetyl chloride;N'-hydroxybenzenecarboximidamide;4,5,6-trimethyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)thieno[2,3-b]pyridin-3-amine;4,5,6-trimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile

2-chloroacetyl chloride;N'-hydroxybenzenecarboximidamide;4,5,6-trimethyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)thieno[2,3-b]pyridin-3-amine;4,5,6-trimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile (PubChem CID 172982113) has the molecular formula C36H36Cl2N8O3S2 and a molecular weight of 763.78 g/mol. Its IUPAC name is 2-chloroacetyl chloride;N'-hydroxybenzenecarboximidamide;4,5,6-trimethyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)thieno[2,3-b]pyridin-3-amine;4,5,6-trimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-chloroacetyl chloride;N'-hydroxybenzenecarboximidamide;4,5,6-trimethyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)thieno[2,3-b]pyridin-3-amine;4,5,6-trimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile
PubChem CID172982113
Molecular FormulaC36H36Cl2N8O3S2
Molecular Weight763.78 g/mol
Exact Mass762.17
IUPAC Name2-chloroacetyl chloride;N'-hydroxybenzenecarboximidamide;4,5,6-trimethyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)thieno[2,3-b]pyridin-3-amine;4,5,6-trimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESCc1[nH]c(=S)c(C#N)c(C)c1C.Cc1nc2sc(-c3nc(-c4ccccc4)no3)c(N)c2c(C)c1C.N/C(=N\O)c1ccccc1.O=C(Cl)CCl
InChIInChI=1S/C18H16N4OS.C9H10N2S.C7H8N2O.C2H2Cl2O/c1-9-10(2)13-14(19)15(24-18(13)20-11(9)3)17-21-16(22-23-17)12-7-5-4-6-8-12;1-5-6(2)8(4-10)9(12)11-7(5)3;8-7(9-10)6-4-2-1-3-5-6;3-1-2(4)5/h4-8H,19H2,1-3H3;1-3H3,(H,11,12);1-5,10H,(H2,8,9);1H2
InChIKeyQRUOTRLBIPDLGH-UHFFFAOYSA-N
XLogP8.83
TPSA193.09 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500763.78
LogP ≤ 58.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_A(54)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-chloroacetyl chloride;N'-hydroxybenzenecarboximidamide;4,5,6-trimethyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)thieno[2,3-b]pyridin-3-amine;4,5,6-trimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile with MolForge

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Related Compounds

5-ethyl-4,6-dimethyl-2-(5-phenyl-1,3,4-oxadiazol-2-yl)thieno[2,3-b]pyridin-3-amine
CID 11566479
3-amino-5-ethyl-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylic acid;5-ethyl-4,6-dimethyl-2-(5-phenyl-1,3,4-oxadiazol-2-yl)thieno[2,3-b]pyridin-3-amine;methane;5-phenyl-2H-tetrazole
CID 161195276
4,5,6-trimethyl-2-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]thieno[2,3-b]pyridin-3-amine
CID 11559363
3,6-diamino-2-benzoyl-4-methylthieno[2,3-b]pyridine-5-carbonitrile
CID 3366201
4,6-dimethyl-5-phenacyl-2-sulfanylidene-1H-pyridine-3-carbonitrile
CID 15778485
3,6-diamino-2-benzoyl-4-phenylthieno[2,3-b]pyridine-5-carbonitrile
CID 1070240
2-[5-(2,3-dihydrothiophen-5-yl)-1,2,4-oxadiazol-3-yl]-4,5,6-trimethylthieno[2,3-b]pyridin-3-amine
CID 143185659
1,8-diamino-5-methyl-6-phenyl-3-sulfanylidene-2H-isoquinoline-4,7-dicarbonitrile
CID 15396827
4,5-dimethyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)thiophen-2-amine
CID 43109078
3,6-diamino-5-cyano-4-phenylthieno[2,3-b]pyridine-2-carboxamide
CID 3117016
2-[5-methyl-4-oxo-6-(3-phenyl-1,2,4-oxadiazol-5-yl)thieno[2,3-d]pyrimidin-3-yl]-N-phenylacetamide
CID 50786497
4-(3,6-diamino-5-cyano-4-phenylthieno[2,3-b]pyridine-2-carbonyl)-3-phenyloxadiazol-3-ium-5-olate
CID 53296505

Frequently Asked Questions

What is the IUPAC name of 2-chloroacetyl chloride;N'-hydroxybenzenecarboximidamide;4,5,6-trimethyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)thieno[2,3-b]pyridin-3-amine;4,5,6-trimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The IUPAC name of 2-chloroacetyl chloride;N'-hydroxybenzenecarboximidamide;4,5,6-trimethyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)thieno[2,3-b]pyridin-3-amine;4,5,6-trimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile (CID 172982113) is 2-chloroacetyl chloride;N'-hydroxybenzenecarboximidamide;4,5,6-trimethyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)thieno[2,3-b]pyridin-3-amine;4,5,6-trimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 2-chloroacetyl chloride;N'-hydroxybenzenecarboximidamide;4,5,6-trimethyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)thieno[2,3-b]pyridin-3-amine;4,5,6-trimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The canonical SMILES for 2-chloroacetyl chloride;N'-hydroxybenzenecarboximidamide;4,5,6-trimethyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)thieno[2,3-b]pyridin-3-amine;4,5,6-trimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile is Cc1[nH]c(=S)c(C#N)c(C)c1C.Cc1nc2sc(-c3nc(-c4ccccc4)no3)c(N)c2c(C)c1C.N/C(=N\O)c1ccccc1.O=C(Cl)CCl.
What is the InChIKey of 2-chloroacetyl chloride;N'-hydroxybenzenecarboximidamide;4,5,6-trimethyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)thieno[2,3-b]pyridin-3-amine;4,5,6-trimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The InChIKey is QRUOTRLBIPDLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4OS.C9H10N2S.C7H8N2O.C2H2Cl2O/c1-9-10(2)13-14(19)15(24-18(13)20-11(9)3)17-21-16(22-23-17)12-7-5-4-6-8-12;1-5-6(2)8(4-10)9(12)11-7(5)3;8-7(9-10)6-4-2-1-3-5-6;3-1-2(4)5/h4-8H,19H2,1-3H3;1-3H3,(H,11,12);1-5,10H,(H2,8,9);1H2.
What are the key properties of 2-chloroacetyl chloride;N'-hydroxybenzenecarboximidamide;4,5,6-trimethyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)thieno[2,3-b]pyridin-3-amine;4,5,6-trimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile?
2-chloroacetyl chloride;N'-hydroxybenzenecarboximidamide;4,5,6-trimethyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)thieno[2,3-b]pyridin-3-amine;4,5,6-trimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile has a molecular weight of 763.78 g/mol, XLogP of 8.83, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroacetyl chloride;N'-hydroxybenzenecarboximidamide;4,5,6-trimethyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)thieno[2,3-b]pyridin-3-amine;4,5,6-trimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 172982113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).