N'-[4-(dimethylamino)-2-formylthieno[2,3-b]pyridin-3-yl]-N-(3-fluoro-4-hydroxycyclohexa-1,5-dien-1-yl)methanimidamide;ethane

C19H23FN4O2S — CID 143487336

IUPACN'-[4-(dimethylamino)-2-formylthieno[2,3-b]pyridin-3-yl]-N-(3-fluoro-4-hydroxycyclohexa-1,5-dien-1-yl)methanimidamide;ethane
SMILESCC.CN(C)c1ccnc2sc(C=O)c(/N=C/NC3=CC(F)C(O)C=C3)c12
InChIInChI=1S/C17H17FN4O2S.C2H6/c1-22(2)12-5-6-19-17-15(12)16(14(8-23)25-17)21-9-20-10-3-4-13(24)11(18)7-10;1-2/h3-9,11,13,24H,1-2H3,(H,20,21);1-2H3
InChIKeyLAGIXXSTYTVOCV-UHFFFAOYSA-N
MW390.48 g/mol
LogP3.60
Rot. Bonds5

About N'-[4-(dimethylamino)-2-formylthieno[2,3-b]pyridin-3-yl]-N-(3-fluoro-4-hydroxycyclohexa-1,5-dien-1-yl)methanimidamide;ethane

N'-[4-(dimethylamino)-2-formylthieno[2,3-b]pyridin-3-yl]-N-(3-fluoro-4-hydroxycyclohexa-1,5-dien-1-yl)methanimidamide;ethane (PubChem CID 143487336) has the molecular formula C19H23FN4O2S and a molecular weight of 390.48 g/mol. Its IUPAC name is N'-[4-(dimethylamino)-2-formylthieno[2,3-b]pyridin-3-yl]-N-(3-fluoro-4-hydroxycyclohexa-1,5-dien-1-yl)methanimidamide;ethane.

Molecular Properties

Compound NameN'-[4-(dimethylamino)-2-formylthieno[2,3-b]pyridin-3-yl]-N-(3-fluoro-4-hydroxycyclohexa-1,5-dien-1-yl)methanimidamide;ethane
PubChem CID143487336
Molecular FormulaC19H23FN4O2S
Molecular Weight390.48 g/mol
Exact Mass390.15
IUPAC NameN'-[4-(dimethylamino)-2-formylthieno[2,3-b]pyridin-3-yl]-N-(3-fluoro-4-hydroxycyclohexa-1,5-dien-1-yl)methanimidamide;ethane
SMILESCC.CN(C)c1ccnc2sc(C=O)c(/N=C/NC3=CC(F)C(O)C=C3)c12
InChIInChI=1S/C17H17FN4O2S.C2H6/c1-22(2)12-5-6-19-17-15(12)16(14(8-23)25-17)21-9-20-10-3-4-13(24)11(18)7-10;1-2/h3-9,11,13,24H,1-2H3,(H,20,21);1-2H3
InChIKeyLAGIXXSTYTVOCV-UHFFFAOYSA-N
XLogP3.60
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[4-(dimethylamino)-2-formylthieno[2,3-b]pyridin-3-yl]-N-(3-fluoro-4-hydroxycyclohexa-1,5-dien-1-yl)methanimidamide;ethane?
The IUPAC name of N'-[4-(dimethylamino)-2-formylthieno[2,3-b]pyridin-3-yl]-N-(3-fluoro-4-hydroxycyclohexa-1,5-dien-1-yl)methanimidamide;ethane (CID 143487336) is N'-[4-(dimethylamino)-2-formylthieno[2,3-b]pyridin-3-yl]-N-(3-fluoro-4-hydroxycyclohexa-1,5-dien-1-yl)methanimidamide;ethane.
What is the SMILES notation for N'-[4-(dimethylamino)-2-formylthieno[2,3-b]pyridin-3-yl]-N-(3-fluoro-4-hydroxycyclohexa-1,5-dien-1-yl)methanimidamide;ethane?
The canonical SMILES for N'-[4-(dimethylamino)-2-formylthieno[2,3-b]pyridin-3-yl]-N-(3-fluoro-4-hydroxycyclohexa-1,5-dien-1-yl)methanimidamide;ethane is CC.CN(C)c1ccnc2sc(C=O)c(/N=C/NC3=CC(F)C(O)C=C3)c12.
What is the InChIKey of N'-[4-(dimethylamino)-2-formylthieno[2,3-b]pyridin-3-yl]-N-(3-fluoro-4-hydroxycyclohexa-1,5-dien-1-yl)methanimidamide;ethane?
The InChIKey is LAGIXXSTYTVOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O2S.C2H6/c1-22(2)12-5-6-19-17-15(12)16(14(8-23)25-17)21-9-20-10-3-4-13(24)11(18)7-10;1-2/h3-9,11,13,24H,1-2H3,(H,20,21);1-2H3.
What are the key properties of N'-[4-(dimethylamino)-2-formylthieno[2,3-b]pyridin-3-yl]-N-(3-fluoro-4-hydroxycyclohexa-1,5-dien-1-yl)methanimidamide;ethane?
N'-[4-(dimethylamino)-2-formylthieno[2,3-b]pyridin-3-yl]-N-(3-fluoro-4-hydroxycyclohexa-1,5-dien-1-yl)methanimidamide;ethane has a molecular weight of 390.48 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(dimethylamino)-2-formylthieno[2,3-b]pyridin-3-yl]-N-(3-fluoro-4-hydroxycyclohexa-1,5-dien-1-yl)methanimidamide;ethane is sourced from PubChem (CID 143487336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).