but-2-enedioic acid;2-methoxy-2-pyridin-2-ylethanethioamide

C12H14N2O5S — CID 173455271

IUPACbut-2-enedioic acid;2-methoxy-2-pyridin-2-ylethanethioamide
SMILESCOC(C(N)=S)c1ccccn1.O=C(O)C=CC(=O)O
InChIInChI=1S/C8H10N2OS.C4H4O4/c1-11-7(8(9)12)6-4-2-3-5-10-6;5-3(6)1-2-4(7)8/h2-5,7H,1H3,(H2,9,12);1-2H,(H,5,6)(H,7,8)
InChIKeyYTEMOLHKORJOPS-UHFFFAOYSA-N
MW298.32 g/mol
LogP0.77
Rot. Bonds5

About but-2-enedioic acid;2-methoxy-2-pyridin-2-ylethanethioamide

but-2-enedioic acid;2-methoxy-2-pyridin-2-ylethanethioamide (PubChem CID 173455271) has the molecular formula C12H14N2O5S and a molecular weight of 298.32 g/mol. Its IUPAC name is but-2-enedioic acid;2-methoxy-2-pyridin-2-ylethanethioamide.

Molecular Properties

Compound Namebut-2-enedioic acid;2-methoxy-2-pyridin-2-ylethanethioamide
PubChem CID173455271
Molecular FormulaC12H14N2O5S
Molecular Weight298.32 g/mol
Exact Mass298.06
IUPAC Namebut-2-enedioic acid;2-methoxy-2-pyridin-2-ylethanethioamide
SMILESCOC(C(N)=S)c1ccccn1.O=C(O)C=CC(=O)O
InChIInChI=1S/C8H10N2OS.C4H4O4/c1-11-7(8(9)12)6-4-2-3-5-10-6;5-3(6)1-2-4(7)8/h2-5,7H,1H3,(H2,9,12);1-2H,(H,5,6)(H,7,8)
InChIKeyYTEMOLHKORJOPS-UHFFFAOYSA-N
XLogP0.77
TPSA122.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2,2-dipyridin-2-ylethanethioamide
CID 3035355
methyl (2R)-2-amino-2-pyridin-2-ylacetate
CID 86316521
(E)-but-2-enedioic acid;2-pyridin-2-ylpyridine
CID 139063802
bis(azepin-2-one);bis((E)-but-2-enedioic acid)
CID 67657708
oxalic acid;1-pyridin-2-ylethanamine
CID 45156268
methyl 2-methyl-3-pyridin-2-ylbutanoate
CID 102470935
2-pyridin-2-ylbutanethioamide;hydrochloride
CID 90471490
(2-oxo-2-phenyl-1-pyridin-2-ylethyl) acetate
CID 11780090
2-iodo-2-pyridin-2-ylacetic acid
CID 143887294
N-(cyclohexylmethyl)-2-methoxy-2-pyridin-2-ylethanethioamide
CID 88821469
(Z)-but-2-enedioic acid;bis(trimethoxy(2-pyridin-2-ylethyl)silane)
CID 173055339
methylsulfonyl 2-amino-2-pyridin-2-ylacetate
CID 174813905

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;2-methoxy-2-pyridin-2-ylethanethioamide?
The IUPAC name of but-2-enedioic acid;2-methoxy-2-pyridin-2-ylethanethioamide (CID 173455271) is but-2-enedioic acid;2-methoxy-2-pyridin-2-ylethanethioamide.
What is the SMILES notation for but-2-enedioic acid;2-methoxy-2-pyridin-2-ylethanethioamide?
The canonical SMILES for but-2-enedioic acid;2-methoxy-2-pyridin-2-ylethanethioamide is COC(C(N)=S)c1ccccn1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;2-methoxy-2-pyridin-2-ylethanethioamide?
The InChIKey is YTEMOLHKORJOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2OS.C4H4O4/c1-11-7(8(9)12)6-4-2-3-5-10-6;5-3(6)1-2-4(7)8/h2-5,7H,1H3,(H2,9,12);1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;2-methoxy-2-pyridin-2-ylethanethioamide?
but-2-enedioic acid;2-methoxy-2-pyridin-2-ylethanethioamide has a molecular weight of 298.32 g/mol, XLogP of 0.77, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;2-methoxy-2-pyridin-2-ylethanethioamide is sourced from PubChem (CID 173455271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).