N-[2-formyl-4-[methyl(prop-2-enyl)amino]thieno[2,3-b]pyridin-3-yl]-N'-[(2Z,4Z)-4-methylhepta-2,4-dienyl]methanimidamide

C21H26N4OS — CID 143160008

IUPACN-[2-formyl-4-[methyl(prop-2-enyl)amino]thieno[2,3-b]pyridin-3-yl]-N'-[(2Z,4Z)-4-methylhepta-2,4-dienyl]methanimidamide
SMILESC=CCN(C)c1ccnc2sc(C=O)c(N/C=N/C/C=C\C(C)=C/CC)c12
InChIInChI=1S/C21H26N4OS/c1-5-8-16(3)9-7-11-22-15-24-20-18(14-26)27-21-19(20)17(10-12-23-21)25(4)13-6-2/h6-10,12,14-15H,2,5,11,13H2,1,3-4H3,(H,22,24)/b9-7-,16-8-
InChIKeyOJBKVZCEQMLPLU-BIHOSGGPSA-N
MW382.53 g/mol
LogP5.08
Rot. Bonds10

About N-[2-formyl-4-[methyl(prop-2-enyl)amino]thieno[2,3-b]pyridin-3-yl]-N'-[(2Z,4Z)-4-methylhepta-2,4-dienyl]methanimidamide

N-[2-formyl-4-[methyl(prop-2-enyl)amino]thieno[2,3-b]pyridin-3-yl]-N'-[(2Z,4Z)-4-methylhepta-2,4-dienyl]methanimidamide (PubChem CID 143160008) has the molecular formula C21H26N4OS and a molecular weight of 382.53 g/mol. Its IUPAC name is N-[2-formyl-4-[methyl(prop-2-enyl)amino]thieno[2,3-b]pyridin-3-yl]-N'-[(2Z,4Z)-4-methylhepta-2,4-dienyl]methanimidamide.

Molecular Properties

Compound NameN-[2-formyl-4-[methyl(prop-2-enyl)amino]thieno[2,3-b]pyridin-3-yl]-N'-[(2Z,4Z)-4-methylhepta-2,4-dienyl]methanimidamide
PubChem CID143160008
Molecular FormulaC21H26N4OS
Molecular Weight382.53 g/mol
Exact Mass382.18
IUPAC NameN-[2-formyl-4-[methyl(prop-2-enyl)amino]thieno[2,3-b]pyridin-3-yl]-N'-[(2Z,4Z)-4-methylhepta-2,4-dienyl]methanimidamide
SMILESC=CCN(C)c1ccnc2sc(C=O)c(N/C=N/C/C=C\C(C)=C/CC)c12
InChIInChI=1S/C21H26N4OS/c1-5-8-16(3)9-7-11-22-15-24-20-18(14-26)27-21-19(20)17(10-12-23-21)25(4)13-6-2/h6-10,12,14-15H,2,5,11,13H2,1,3-4H3,(H,22,24)/b9-7-,16-8-
InChIKeyOJBKVZCEQMLPLU-BIHOSGGPSA-N
XLogP5.08
TPSA57.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.53
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[4-(dimethylamino)-2-formylthieno[2,3-b]pyridin-3-yl]-N'-[(E)-prop-1-enyl]methanimidamide;ethane;3-methylhex-1-ene
CID 143160610
ethane;N'-methyl-N-[(2Z,5Z)-5-methylhepta-2,5-dienyl]-N-[2-[4-[methyl(prop-2-enyl)amino]thieno[2,3-b]pyridin-2-yl]-2-oxoethyl]methanimidamide
CID 143160020
N'-[4-(ethylamino)-2-formylthieno[2,3-b]pyridin-3-yl]-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-methylmethanimidamide
CID 143160479
N-[4-(dimethylamino)-6-formylthieno[2,3-d]pyrimidin-5-yl]-N'-[(1E,3E)-4-methylsulfanylhexa-1,3,5-trienyl]methanimidamide;ethane
CID 143159809
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
N'-[4-(ethylamino)-6-formylthieno[2,3-d]pyrimidin-5-yl]-N-methyl-N-[(E)-pent-2-en-2-yl]methanimidamide
CID 143487867
N'-[4-(dimethylamino)-2-formylthieno[2,3-b]pyridin-3-yl]methanimidamide;ethane;dihydrochloride
CID 143159738
4-(2-fluoro-N-methyl-4-phenoxyanilino)-3-formamidothieno[2,3-b]pyridine-2-carboxylic acid
CID 155174183
N'-[4-(dimethylamino)-2-formylthieno[2,3-b]pyridin-3-yl]-N-(2-methyl-3H-benzimidazol-5-yl)methanimidamide
CID 143487458
methyl 4-(dimethylamino)-3-(1-methoxyethenyl)thieno[2,3-b]pyridine-2-carboxylate
CID 58837094
4-[methyl(prop-2-enyl)amino]benzaldehyde
CID 71347762
2-[methyl(prop-2-enyl)amino]pyrimidine-4-carbonitrile
CID 107544982

Frequently Asked Questions

What is the IUPAC name of N-[2-formyl-4-[methyl(prop-2-enyl)amino]thieno[2,3-b]pyridin-3-yl]-N'-[(2Z,4Z)-4-methylhepta-2,4-dienyl]methanimidamide?
The IUPAC name of N-[2-formyl-4-[methyl(prop-2-enyl)amino]thieno[2,3-b]pyridin-3-yl]-N'-[(2Z,4Z)-4-methylhepta-2,4-dienyl]methanimidamide (CID 143160008) is N-[2-formyl-4-[methyl(prop-2-enyl)amino]thieno[2,3-b]pyridin-3-yl]-N'-[(2Z,4Z)-4-methylhepta-2,4-dienyl]methanimidamide.
What is the SMILES notation for N-[2-formyl-4-[methyl(prop-2-enyl)amino]thieno[2,3-b]pyridin-3-yl]-N'-[(2Z,4Z)-4-methylhepta-2,4-dienyl]methanimidamide?
The canonical SMILES for N-[2-formyl-4-[methyl(prop-2-enyl)amino]thieno[2,3-b]pyridin-3-yl]-N'-[(2Z,4Z)-4-methylhepta-2,4-dienyl]methanimidamide is C=CCN(C)c1ccnc2sc(C=O)c(N/C=N/C/C=C\C(C)=C/CC)c12.
What is the InChIKey of N-[2-formyl-4-[methyl(prop-2-enyl)amino]thieno[2,3-b]pyridin-3-yl]-N'-[(2Z,4Z)-4-methylhepta-2,4-dienyl]methanimidamide?
The InChIKey is OJBKVZCEQMLPLU-BIHOSGGPSA-N. The full InChI is InChI=1S/C21H26N4OS/c1-5-8-16(3)9-7-11-22-15-24-20-18(14-26)27-21-19(20)17(10-12-23-21)25(4)13-6-2/h6-10,12,14-15H,2,5,11,13H2,1,3-4H3,(H,22,24)/b9-7-,16-8-.
What are the key properties of N-[2-formyl-4-[methyl(prop-2-enyl)amino]thieno[2,3-b]pyridin-3-yl]-N'-[(2Z,4Z)-4-methylhepta-2,4-dienyl]methanimidamide?
N-[2-formyl-4-[methyl(prop-2-enyl)amino]thieno[2,3-b]pyridin-3-yl]-N'-[(2Z,4Z)-4-methylhepta-2,4-dienyl]methanimidamide has a molecular weight of 382.53 g/mol, XLogP of 5.08, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-formyl-4-[methyl(prop-2-enyl)amino]thieno[2,3-b]pyridin-3-yl]-N'-[(2Z,4Z)-4-methylhepta-2,4-dienyl]methanimidamide is sourced from PubChem (CID 143160008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).