N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]thiophene-2-carboxamide

C13H13N3O3S — CID 2654637

IUPACN-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]thiophene-2-carboxamide
SMILESCc1ncc(CO)c(C=NNC(=O)c2cccs2)c1O
InChIInChI=1S/C13H13N3O3S/c1-8-12(18)10(9(7-17)5-14-8)6-15-16-13(19)11-3-2-4-20-11/h2-6,17-18H,7H2,1H3,(H,16,19)
InChIKeyQOWJKUZIZKYKGO-UHFFFAOYSA-N
MW291.33 g/mol
LogP1.41
Rot. Bonds4

About N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]thiophene-2-carboxamide

N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]thiophene-2-carboxamide (PubChem CID 2654637) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]thiophene-2-carboxamide
PubChem CID2654637
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC NameN-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]thiophene-2-carboxamide
SMILESCc1ncc(CO)c(C=NNC(=O)c2cccs2)c1O
InChIInChI=1S/C13H13N3O3S/c1-8-12(18)10(9(7-17)5-14-8)6-15-16-13(19)11-3-2-4-20-11/h2-6,17-18H,7H2,1H3,(H,16,19)
InChIKeyQOWJKUZIZKYKGO-UHFFFAOYSA-N
XLogP1.41
TPSA94.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-2-thiophen-2-ylacetamide
CID 135680362
N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide
CID 2402957
4-amino-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide
CID 2642189
2-fluoro-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide
CID 772263
3-hydroxy-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide
CID 135852735
2-bromo-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide
CID 3257549
4-ethyl-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide
CID 135673771
N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-6-oxo-1H-pyridazine-3-carboxamide
CID 785071
N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-6-oxo-1H-pyridazine-3-carboxamide
CID 135804486
N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-2-phenoxybenzamide
CID 135804202
ethyl N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]carbamate;hydrochloride
CID 135764993
4-amino-3,5,6-trichloro-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]pyridine-2-carboxamide
CID 135558225

Frequently Asked Questions

What is the IUPAC name of N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]thiophene-2-carboxamide?
The IUPAC name of N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]thiophene-2-carboxamide (CID 2654637) is N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]thiophene-2-carboxamide.
What is the SMILES notation for N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]thiophene-2-carboxamide?
The canonical SMILES for N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]thiophene-2-carboxamide is Cc1ncc(CO)c(C=NNC(=O)c2cccs2)c1O.
What is the InChIKey of N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]thiophene-2-carboxamide?
The InChIKey is QOWJKUZIZKYKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S/c1-8-12(18)10(9(7-17)5-14-8)6-15-16-13(19)11-3-2-4-20-11/h2-6,17-18H,7H2,1H3,(H,16,19).
What are the key properties of N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]thiophene-2-carboxamide?
N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]thiophene-2-carboxamide has a molecular weight of 291.33 g/mol, XLogP of 1.41, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]thiophene-2-carboxamide is sourced from PubChem (CID 2654637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).