N-[(E)-but-2-en-2-yl]-4-[2-(dimethylamino)ethylamino]-N-methanimidoylthieno[2,3-b]pyridine-2-carboxamide

C17H23N5OS — CID 143160569

IUPACN-[(E)-but-2-en-2-yl]-4-[2-(dimethylamino)ethylamino]-N-methanimidoylthieno[2,3-b]pyridine-2-carboxamide
SMILES[H]/N=C/N(C(=O)c1cc2c(NCCN(C)C)ccnc2s1)/C(C)=C/C
InChIInChI=1S/C17H23N5OS/c1-5-12(2)22(11-18)17(23)15-10-13-14(19-8-9-21(3)4)6-7-20-16(13)24-15/h5-7,10-11,18H,8-9H2,1-4H3,(H,19,20)/b12-5+,18-11+
InChIKeyWYUZGWOIVCHJRW-AYUQCOQNSA-N
MW345.47 g/mol
LogP3.24
Rot. Bonds7

About N-[(E)-but-2-en-2-yl]-4-[2-(dimethylamino)ethylamino]-N-methanimidoylthieno[2,3-b]pyridine-2-carboxamide

N-[(E)-but-2-en-2-yl]-4-[2-(dimethylamino)ethylamino]-N-methanimidoylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 143160569) has the molecular formula C17H23N5OS and a molecular weight of 345.47 g/mol. Its IUPAC name is N-[(E)-but-2-en-2-yl]-4-[2-(dimethylamino)ethylamino]-N-methanimidoylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-but-2-en-2-yl]-4-[2-(dimethylamino)ethylamino]-N-methanimidoylthieno[2,3-b]pyridine-2-carboxamide
PubChem CID143160569
Molecular FormulaC17H23N5OS
Molecular Weight345.47 g/mol
Exact Mass345.16
IUPAC NameN-[(E)-but-2-en-2-yl]-4-[2-(dimethylamino)ethylamino]-N-methanimidoylthieno[2,3-b]pyridine-2-carboxamide
SMILES[H]/N=C/N(C(=O)c1cc2c(NCCN(C)C)ccnc2s1)/C(C)=C/C
InChIInChI=1S/C17H23N5OS/c1-5-12(2)22(11-18)17(23)15-10-13-14(19-8-9-21(3)4)6-7-20-16(13)24-15/h5-7,10-11,18H,8-9H2,1-4H3,(H,19,20)/b12-5+,18-11+
InChIKeyWYUZGWOIVCHJRW-AYUQCOQNSA-N
XLogP3.24
TPSA72.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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4-amino-N-[2-(dimethylamino)ethyl]pyridine-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[(E)-but-2-en-2-yl]-4-[2-(dimethylamino)ethylamino]-N-methanimidoylthieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of N-[(E)-but-2-en-2-yl]-4-[2-(dimethylamino)ethylamino]-N-methanimidoylthieno[2,3-b]pyridine-2-carboxamide (CID 143160569) is N-[(E)-but-2-en-2-yl]-4-[2-(dimethylamino)ethylamino]-N-methanimidoylthieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for N-[(E)-but-2-en-2-yl]-4-[2-(dimethylamino)ethylamino]-N-methanimidoylthieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for N-[(E)-but-2-en-2-yl]-4-[2-(dimethylamino)ethylamino]-N-methanimidoylthieno[2,3-b]pyridine-2-carboxamide is [H]/N=C/N(C(=O)c1cc2c(NCCN(C)C)ccnc2s1)/C(C)=C/C.
What is the InChIKey of N-[(E)-but-2-en-2-yl]-4-[2-(dimethylamino)ethylamino]-N-methanimidoylthieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is WYUZGWOIVCHJRW-AYUQCOQNSA-N. The full InChI is InChI=1S/C17H23N5OS/c1-5-12(2)22(11-18)17(23)15-10-13-14(19-8-9-21(3)4)6-7-20-16(13)24-15/h5-7,10-11,18H,8-9H2,1-4H3,(H,19,20)/b12-5+,18-11+.
What are the key properties of N-[(E)-but-2-en-2-yl]-4-[2-(dimethylamino)ethylamino]-N-methanimidoylthieno[2,3-b]pyridine-2-carboxamide?
N-[(E)-but-2-en-2-yl]-4-[2-(dimethylamino)ethylamino]-N-methanimidoylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 345.47 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-but-2-en-2-yl]-4-[2-(dimethylamino)ethylamino]-N-methanimidoylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 143160569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).