acetic acid;4-(4-phenylphenoxy)thieno[2,3-c]pyridine-2-carbonitrile;4-(4-phenylphenoxy)thieno[2,3-c]pyridine-2-carboximidamide

C42H31N5O4S2 — CID 159891205

IUPACacetic acid;4-(4-phenylphenoxy)thieno[2,3-c]pyridine-2-carbonitrile;4-(4-phenylphenoxy)thieno[2,3-c]pyridine-2-carboximidamide
SMILESCC(=O)O.N#Cc1cc2c(Oc3ccc(-c4ccccc4)cc3)cncc2s1.[H]/N=C(\N)c1cc2c(Oc3ccc(-c4ccccc4)cc3)cncc2s1
InChIInChI=1S/C20H15N3OS.C20H12N2OS.C2H4O2/c21-20(22)18-10-16-17(11-23-12-19(16)25-18)24-15-8-6-14(7-9-15)13-4-2-1-3-5-13;21-11-17-10-18-19(12-22-13-20(18)24-17)23-16-8-6-15(7-9-16)14-4-2-1-3-5-14;1-2(3)4/h1-12H,(H3,21,22);1-10,12-13H;1H3,(H,3,4)
InChIKeyAFSFFSWEUSBYRK-UHFFFAOYSA-N
MW733.88 g/mol
LogP10.76
Rot. Bonds7

About acetic acid;4-(4-phenylphenoxy)thieno[2,3-c]pyridine-2-carbonitrile;4-(4-phenylphenoxy)thieno[2,3-c]pyridine-2-carboximidamide

acetic acid;4-(4-phenylphenoxy)thieno[2,3-c]pyridine-2-carbonitrile;4-(4-phenylphenoxy)thieno[2,3-c]pyridine-2-carboximidamide (PubChem CID 159891205) has the molecular formula C42H31N5O4S2 and a molecular weight of 733.88 g/mol. Its IUPAC name is acetic acid;4-(4-phenylphenoxy)thieno[2,3-c]pyridine-2-carbonitrile;4-(4-phenylphenoxy)thieno[2,3-c]pyridine-2-carboximidamide.

Molecular Properties

Compound Nameacetic acid;4-(4-phenylphenoxy)thieno[2,3-c]pyridine-2-carbonitrile;4-(4-phenylphenoxy)thieno[2,3-c]pyridine-2-carboximidamide
PubChem CID159891205
Molecular FormulaC42H31N5O4S2
Molecular Weight733.88 g/mol
Exact Mass733.18
IUPAC Nameacetic acid;4-(4-phenylphenoxy)thieno[2,3-c]pyridine-2-carbonitrile;4-(4-phenylphenoxy)thieno[2,3-c]pyridine-2-carboximidamide
SMILESCC(=O)O.N#Cc1cc2c(Oc3ccc(-c4ccccc4)cc3)cncc2s1.[H]/N=C(\N)c1cc2c(Oc3ccc(-c4ccccc4)cc3)cncc2s1
InChIInChI=1S/C20H15N3OS.C20H12N2OS.C2H4O2/c21-20(22)18-10-16-17(11-23-12-19(16)25-18)24-15-8-6-14(7-9-15)13-4-2-1-3-5-13;21-11-17-10-18-19(12-22-13-20(18)24-17)23-16-8-6-15(7-9-16)14-4-2-1-3-5-14;1-2(3)4/h1-12H,(H3,21,22);1-10,12-13H;1H3,(H,3,4)
InChIKeyAFSFFSWEUSBYRK-UHFFFAOYSA-N
XLogP10.76
TPSA155.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.88
LogP ≤ 510.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[4-[2-(2H-tetrazol-5-yl)thieno[2,3-c]pyridin-4-yl]oxyphenyl]benzonitrile
CID 44580757
4-(4-phenylphenoxy)thieno[2,3-c]pyridine-2-carbonitrile;[4-(4-phenylphenoxy)thieno[2,3-c]pyridin-2-yl]methanamine;2,2,2-trifluoro-N-[[4-(4-phenylphenoxy)thieno[2,3-c]pyridin-2-yl]methyl]acetamide
CID 158170068
4-(Biphenyl-4-yloxy)-thieno[2,3-c]pyridine-2-carbonitrile
CID 58622551
4-(4-Phenylphenoxy)thieno[2,3-c]pyridine-2-carboximidamide
CID 58622591
2-(5-Benzyloxy-pyridin-3-yl)-4-(biphenyl-4-yloxy)-thieno[2,3-c]pyridine
CID 69485333
N'-hydroxy-4-(4-phenylphenoxy)thieno[2,3-c]pyridine-2-carboximidamide
CID 136145846
3-[4-(biphenyl-4-yloxy)-thieno[2,3-c]pyridin-yl]-2H-[1,2,4]oxadiazol-5-one
CID 136145852
4-(biphenyl-4-yloxy)-N-hydroxy-thieno[2,3-c]pyridine-2-carboxamidine
CID 136335180
ethane;molecular hydrogen;3-[4-(4-phenylphenoxy)thieno[2,3-c]pyridin-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 143138109
Ethane;methane;[4-(4-phenylphenoxy)thieno[2,3-c]pyridin-2-yl]methanamine
CID 143138132
Acetic acid;4-(4-phenylphenoxy)thieno[2,3-c]pyridine-2-carboximidamide
CID 143138170
N'-hydroxy-4-(4-phenylphenoxy)thieno[2,3-c]pyridine-2-carboximidamide;4-(4-phenylphenoxy)thieno[2,3-c]pyridine-2-carbonitrile
CID 157304649

Frequently Asked Questions

What is the IUPAC name of acetic acid;4-(4-phenylphenoxy)thieno[2,3-c]pyridine-2-carbonitrile;4-(4-phenylphenoxy)thieno[2,3-c]pyridine-2-carboximidamide?
The IUPAC name of acetic acid;4-(4-phenylphenoxy)thieno[2,3-c]pyridine-2-carbonitrile;4-(4-phenylphenoxy)thieno[2,3-c]pyridine-2-carboximidamide (CID 159891205) is acetic acid;4-(4-phenylphenoxy)thieno[2,3-c]pyridine-2-carbonitrile;4-(4-phenylphenoxy)thieno[2,3-c]pyridine-2-carboximidamide.
What is the SMILES notation for acetic acid;4-(4-phenylphenoxy)thieno[2,3-c]pyridine-2-carbonitrile;4-(4-phenylphenoxy)thieno[2,3-c]pyridine-2-carboximidamide?
The canonical SMILES for acetic acid;4-(4-phenylphenoxy)thieno[2,3-c]pyridine-2-carbonitrile;4-(4-phenylphenoxy)thieno[2,3-c]pyridine-2-carboximidamide is CC(=O)O.N#Cc1cc2c(Oc3ccc(-c4ccccc4)cc3)cncc2s1.[H]/N=C(\N)c1cc2c(Oc3ccc(-c4ccccc4)cc3)cncc2s1.
What is the InChIKey of acetic acid;4-(4-phenylphenoxy)thieno[2,3-c]pyridine-2-carbonitrile;4-(4-phenylphenoxy)thieno[2,3-c]pyridine-2-carboximidamide?
The InChIKey is AFSFFSWEUSBYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3OS.C20H12N2OS.C2H4O2/c21-20(22)18-10-16-17(11-23-12-19(16)25-18)24-15-8-6-14(7-9-15)13-4-2-1-3-5-13;21-11-17-10-18-19(12-22-13-20(18)24-17)23-16-8-6-15(7-9-16)14-4-2-1-3-5-14;1-2(3)4/h1-12H,(H3,21,22);1-10,12-13H;1H3,(H,3,4).
What are the key properties of acetic acid;4-(4-phenylphenoxy)thieno[2,3-c]pyridine-2-carbonitrile;4-(4-phenylphenoxy)thieno[2,3-c]pyridine-2-carboximidamide?
acetic acid;4-(4-phenylphenoxy)thieno[2,3-c]pyridine-2-carbonitrile;4-(4-phenylphenoxy)thieno[2,3-c]pyridine-2-carboximidamide has a molecular weight of 733.88 g/mol, XLogP of 10.76, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;4-(4-phenylphenoxy)thieno[2,3-c]pyridine-2-carbonitrile;4-(4-phenylphenoxy)thieno[2,3-c]pyridine-2-carboximidamide is sourced from PubChem (CID 159891205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).