5-[2-[(4-amino-3-methanimidoylbenzoyl)amino]acetyl]-N-[(2-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide

C25H24FN5O3S — CID 130194334

IUPAC5-[2-[(4-amino-3-methanimidoylbenzoyl)amino]acetyl]-N-[(2-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide
SMILES[H]/N=C/c1cc(C(=O)NCC(=O)N2CCc3sc(C(=O)NCc4ccccc4F)cc3C2)ccc1N
InChIInChI=1S/C25H24FN5O3S/c26-19-4-2-1-3-16(19)12-29-25(34)22-10-18-14-31(8-7-21(18)35-22)23(32)13-30-24(33)15-5-6-20(28)17(9-15)11-27/h1-6,9-11,27H,7-8,12-14,28H2,(H,29,34)(H,30,33)/b27-11+
InChIKeyFEAYMLHHSATQPQ-LUOAPIJWSA-N
MW493.56 g/mol
LogP2.71
Rot. Bonds7

About 5-[2-[(4-amino-3-methanimidoylbenzoyl)amino]acetyl]-N-[(2-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide

5-[2-[(4-amino-3-methanimidoylbenzoyl)amino]acetyl]-N-[(2-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide (PubChem CID 130194334) has the molecular formula C25H24FN5O3S and a molecular weight of 493.56 g/mol. Its IUPAC name is 5-[2-[(4-amino-3-methanimidoylbenzoyl)amino]acetyl]-N-[(2-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[2-[(4-amino-3-methanimidoylbenzoyl)amino]acetyl]-N-[(2-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide
PubChem CID130194334
Molecular FormulaC25H24FN5O3S
Molecular Weight493.56 g/mol
Exact Mass493.16
IUPAC Name5-[2-[(4-amino-3-methanimidoylbenzoyl)amino]acetyl]-N-[(2-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide
SMILES[H]/N=C/c1cc(C(=O)NCC(=O)N2CCc3sc(C(=O)NCc4ccccc4F)cc3C2)ccc1N
InChIInChI=1S/C25H24FN5O3S/c26-19-4-2-1-3-16(19)12-29-25(34)22-10-18-14-31(8-7-21(18)35-22)23(32)13-30-24(33)15-5-6-20(28)17(9-15)11-27/h1-6,9-11,27H,7-8,12-14,28H2,(H,29,34)(H,30,33)/b27-11+
InChIKeyFEAYMLHHSATQPQ-LUOAPIJWSA-N
XLogP2.71
TPSA128.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[(2R)-2-[(4-amino-3-methanimidoylbenzoyl)amino]butanoyl]-N-[(2-fluoro-4-pyridinyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide
CID 130194238
5-(4-fluorobenzoyl)-N-[(2-methoxyphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide
CID 53159019
5-[(2R)-2-[(4-amino-2-fluoro-5-methanimidoylbenzoyl)amino]butanoyl]-N-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide
CID 130194056
N-(2-amino-2-oxoethyl)-5-(4-chlorobenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide
CID 91911244
5-propanoyl-N-propyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide
CID 53158844
5-(4-chlorobenzoyl)-N-[(5-methylfuran-2-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide
CID 53159006
5-(4-fluorobenzoyl)-N-[(4-methoxyphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide
CID 53159032
N-[(4-methoxyphenyl)methyl]-5-propanoyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide
CID 53158864
5-benzoyl-N-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide
CID 53158913
N-methyl-5-[2-(1H-pyrrolo[2,3-b]pyridine-5-carbonylamino)acetyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide
CID 145343301
ethane;N-methyl-5-[2-(1H-pyrrolo[2,3-b]pyridine-5-carbonylamino)acetyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide
CID 145343300
3-(aminomethyl)-N-[(2-fluorophenyl)methyl]benzamide
CID 18070244

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(4-amino-3-methanimidoylbenzoyl)amino]acetyl]-N-[(2-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide?
The IUPAC name of 5-[2-[(4-amino-3-methanimidoylbenzoyl)amino]acetyl]-N-[(2-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide (CID 130194334) is 5-[2-[(4-amino-3-methanimidoylbenzoyl)amino]acetyl]-N-[(2-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide.
What is the SMILES notation for 5-[2-[(4-amino-3-methanimidoylbenzoyl)amino]acetyl]-N-[(2-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide?
The canonical SMILES for 5-[2-[(4-amino-3-methanimidoylbenzoyl)amino]acetyl]-N-[(2-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide is [H]/N=C/c1cc(C(=O)NCC(=O)N2CCc3sc(C(=O)NCc4ccccc4F)cc3C2)ccc1N.
What is the InChIKey of 5-[2-[(4-amino-3-methanimidoylbenzoyl)amino]acetyl]-N-[(2-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide?
The InChIKey is FEAYMLHHSATQPQ-LUOAPIJWSA-N. The full InChI is InChI=1S/C25H24FN5O3S/c26-19-4-2-1-3-16(19)12-29-25(34)22-10-18-14-31(8-7-21(18)35-22)23(32)13-30-24(33)15-5-6-20(28)17(9-15)11-27/h1-6,9-11,27H,7-8,12-14,28H2,(H,29,34)(H,30,33)/b27-11+.
What are the key properties of 5-[2-[(4-amino-3-methanimidoylbenzoyl)amino]acetyl]-N-[(2-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide?
5-[2-[(4-amino-3-methanimidoylbenzoyl)amino]acetyl]-N-[(2-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide has a molecular weight of 493.56 g/mol, XLogP of 2.71, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(4-amino-3-methanimidoylbenzoyl)amino]acetyl]-N-[(2-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide is sourced from PubChem (CID 130194334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).