3-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]-5-[methyl(sulfanylidene)azaniumyl]carbonylpyridin-4-olate

C21H15N3O4S — CID 87648489

IUPAC3-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]-5-[methyl(sulfanylidene)azaniumyl]carbonylpyridin-4-olate
SMILESCc1ccoc1C(=O)Nc1cccc(C#Cc2cncc(C(=O)[N+](C)=S)c2[O-])c1
InChIInChI=1S/C21H15N3O4S/c1-13-8-9-28-19(13)20(26)23-16-5-3-4-14(10-16)6-7-15-11-22-12-17(18(15)25)21(27)24(2)29/h3-5,8-12H,1-2H3,(H-,22,23,25,26,27)
InChIKeyHKQBXLXENJHEDO-UHFFFAOYSA-N
MW405.44 g/mol
LogP2.22
Rot. Bonds3

About 3-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]-5-[methyl(sulfanylidene)azaniumyl]carbonylpyridin-4-olate

3-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]-5-[methyl(sulfanylidene)azaniumyl]carbonylpyridin-4-olate (PubChem CID 87648489) has the molecular formula C21H15N3O4S and a molecular weight of 405.44 g/mol. Its IUPAC name is 3-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]-5-[methyl(sulfanylidene)azaniumyl]carbonylpyridin-4-olate.

Molecular Properties

Compound Name3-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]-5-[methyl(sulfanylidene)azaniumyl]carbonylpyridin-4-olate
PubChem CID87648489
Molecular FormulaC21H15N3O4S
Molecular Weight405.44 g/mol
Exact Mass405.08
IUPAC Name3-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]-5-[methyl(sulfanylidene)azaniumyl]carbonylpyridin-4-olate
SMILESCc1ccoc1C(=O)Nc1cccc(C#Cc2cncc(C(=O)[N+](C)=S)c2[O-])c1
InChIInChI=1S/C21H15N3O4S/c1-13-8-9-28-19(13)20(26)23-16-5-3-4-14(10-16)6-7-15-11-22-12-17(18(15)25)21(27)24(2)29/h3-5,8-12H,1-2H3,(H-,22,23,25,26,27)
InChIKeyHKQBXLXENJHEDO-UHFFFAOYSA-N
XLogP2.22
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)pyridine-3-carboxamide
CID 123808078
N-[[2-(methylamino)-2-oxoethylidene]-oxo-phenyl-λ6-sulfanyl]-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide
CID 90729944
3-methyl-N-(3-methylphenyl)furan-2-carboxamide
CID 38770464
6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]-N-(4-oxo-1,4-oxathian-4-ylidene)pyridine-3-carboxamide
CID 118128361
N-(3-iodophenyl)-3-methylfuran-2-carboxamide
CID 27445102
6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide;methanethiol;methyl 4-hydroxybutanoate
CID 144862909
2-[[1-[5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]imino-1-oxo-1,4-thiazinane-4-carbonyl]amino]acetic acid
CID 118128328
2-[3-[N-[5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-phenylsulfonimidoyl]propylamino]acetic acid
CID 87165111
3-[4-[N-[6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-methylsulfonimidoyl]phenyl]propanoic acid
CID 24956711
ethyl (3S)-1-[2-[N-[5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-phenylsulfonimidoyl]acetyl]piperidine-3-carboxylate
CID 86629491
3-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]propanoic acid
CID 115339330
3-methyl-N-[3-(sulfamoylamino)phenyl]furan-2-carboxamide
CID 60728536

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]-5-[methyl(sulfanylidene)azaniumyl]carbonylpyridin-4-olate?
The IUPAC name of 3-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]-5-[methyl(sulfanylidene)azaniumyl]carbonylpyridin-4-olate (CID 87648489) is 3-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]-5-[methyl(sulfanylidene)azaniumyl]carbonylpyridin-4-olate.
What is the SMILES notation for 3-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]-5-[methyl(sulfanylidene)azaniumyl]carbonylpyridin-4-olate?
The canonical SMILES for 3-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]-5-[methyl(sulfanylidene)azaniumyl]carbonylpyridin-4-olate is Cc1ccoc1C(=O)Nc1cccc(C#Cc2cncc(C(=O)[N+](C)=S)c2[O-])c1.
What is the InChIKey of 3-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]-5-[methyl(sulfanylidene)azaniumyl]carbonylpyridin-4-olate?
The InChIKey is HKQBXLXENJHEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O4S/c1-13-8-9-28-19(13)20(26)23-16-5-3-4-14(10-16)6-7-15-11-22-12-17(18(15)25)21(27)24(2)29/h3-5,8-12H,1-2H3,(H-,22,23,25,26,27).
What are the key properties of 3-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]-5-[methyl(sulfanylidene)azaniumyl]carbonylpyridin-4-olate?
3-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]-5-[methyl(sulfanylidene)azaniumyl]carbonylpyridin-4-olate has a molecular weight of 405.44 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]-5-[methyl(sulfanylidene)azaniumyl]carbonylpyridin-4-olate is sourced from PubChem (CID 87648489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).