N-[[4-[(2-aminoethylamino)methyl]phenyl]methyl]-4-oxo-5H-thieno[3,2-c]pyridine-3-carboxamide

C18H20N4O2S — CID 73426029

IUPACN-[[4-[(2-aminoethylamino)methyl]phenyl]methyl]-4-oxo-5H-thieno[3,2-c]pyridine-3-carboxamide
SMILESNCCNCc1ccc(CNC(=O)c2csc3cc[nH]c(=O)c23)cc1
InChIInChI=1S/C18H20N4O2S/c19-6-8-20-9-12-1-3-13(4-2-12)10-22-17(23)14-11-25-15-5-7-21-18(24)16(14)15/h1-5,7,11,20H,6,8-10,19H2,(H,21,24)(H,22,23)
InChIKeyNIOUVSPVAKZIOW-UHFFFAOYSA-N
MW356.45 g/mol
LogP1.57
Rot. Bonds7

About N-[[4-[(2-aminoethylamino)methyl]phenyl]methyl]-4-oxo-5H-thieno[3,2-c]pyridine-3-carboxamide

N-[[4-[(2-aminoethylamino)methyl]phenyl]methyl]-4-oxo-5H-thieno[3,2-c]pyridine-3-carboxamide (PubChem CID 73426029) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is N-[[4-[(2-aminoethylamino)methyl]phenyl]methyl]-4-oxo-5H-thieno[3,2-c]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[4-[(2-aminoethylamino)methyl]phenyl]methyl]-4-oxo-5H-thieno[3,2-c]pyridine-3-carboxamide
PubChem CID73426029
Molecular FormulaC18H20N4O2S
Molecular Weight356.45 g/mol
Exact Mass356.13
IUPAC NameN-[[4-[(2-aminoethylamino)methyl]phenyl]methyl]-4-oxo-5H-thieno[3,2-c]pyridine-3-carboxamide
SMILESNCCNCc1ccc(CNC(=O)c2csc3cc[nH]c(=O)c23)cc1
InChIInChI=1S/C18H20N4O2S/c19-6-8-20-9-12-1-3-13(4-2-12)10-22-17(23)14-11-25-15-5-7-21-18(24)16(14)15/h1-5,7,11,20H,6,8-10,19H2,(H,21,24)(H,22,23)
InChIKeyNIOUVSPVAKZIOW-UHFFFAOYSA-N
XLogP1.57
TPSA100.01 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 51.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2-aminoethylamino)methyl]phenyl]methyl]-4-oxo-5H-thieno[3,2-c]pyridine-3-carboxamide?
The IUPAC name of N-[[4-[(2-aminoethylamino)methyl]phenyl]methyl]-4-oxo-5H-thieno[3,2-c]pyridine-3-carboxamide (CID 73426029) is N-[[4-[(2-aminoethylamino)methyl]phenyl]methyl]-4-oxo-5H-thieno[3,2-c]pyridine-3-carboxamide.
What is the SMILES notation for N-[[4-[(2-aminoethylamino)methyl]phenyl]methyl]-4-oxo-5H-thieno[3,2-c]pyridine-3-carboxamide?
The canonical SMILES for N-[[4-[(2-aminoethylamino)methyl]phenyl]methyl]-4-oxo-5H-thieno[3,2-c]pyridine-3-carboxamide is NCCNCc1ccc(CNC(=O)c2csc3cc[nH]c(=O)c23)cc1.
What is the InChIKey of N-[[4-[(2-aminoethylamino)methyl]phenyl]methyl]-4-oxo-5H-thieno[3,2-c]pyridine-3-carboxamide?
The InChIKey is NIOUVSPVAKZIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S/c19-6-8-20-9-12-1-3-13(4-2-12)10-22-17(23)14-11-25-15-5-7-21-18(24)16(14)15/h1-5,7,11,20H,6,8-10,19H2,(H,21,24)(H,22,23).
What are the key properties of N-[[4-[(2-aminoethylamino)methyl]phenyl]methyl]-4-oxo-5H-thieno[3,2-c]pyridine-3-carboxamide?
N-[[4-[(2-aminoethylamino)methyl]phenyl]methyl]-4-oxo-5H-thieno[3,2-c]pyridine-3-carboxamide has a molecular weight of 356.45 g/mol, XLogP of 1.57, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2-aminoethylamino)methyl]phenyl]methyl]-4-oxo-5H-thieno[3,2-c]pyridine-3-carboxamide is sourced from PubChem (CID 73426029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).