(E)-3-(4-hydroxy-3-methoxyphenyl)-2-(1H-imidazo[4,5-b]pyridin-2-yl)prop-2-enethioamide

C16H14N4O2S — CID 136756774

IUPAC(E)-3-(4-hydroxy-3-methoxyphenyl)-2-(1H-imidazo[4,5-b]pyridin-2-yl)prop-2-enethioamide
SMILESCOc1cc(/C=C(/C(N)=S)c2nc3ncccc3[nH]2)ccc1O
InChIInChI=1S/C16H14N4O2S/c1-22-13-8-9(4-5-12(13)21)7-10(14(17)23)15-19-11-3-2-6-18-16(11)20-15/h2-8,21H,1H3,(H2,17,23)(H,18,19,20)/b10-7-
InChIKeyABWCMIMFVCSZOG-YFHOEESVSA-N
MW326.38 g/mol
LogP2.50
Rot. Bonds4

About (E)-3-(4-hydroxy-3-methoxyphenyl)-2-(1H-imidazo[4,5-b]pyridin-2-yl)prop-2-enethioamide

(E)-3-(4-hydroxy-3-methoxyphenyl)-2-(1H-imidazo[4,5-b]pyridin-2-yl)prop-2-enethioamide (PubChem CID 136756774) has the molecular formula C16H14N4O2S and a molecular weight of 326.38 g/mol. Its IUPAC name is (E)-3-(4-hydroxy-3-methoxyphenyl)-2-(1H-imidazo[4,5-b]pyridin-2-yl)prop-2-enethioamide.

Molecular Properties

Compound Name(E)-3-(4-hydroxy-3-methoxyphenyl)-2-(1H-imidazo[4,5-b]pyridin-2-yl)prop-2-enethioamide
PubChem CID136756774
Molecular FormulaC16H14N4O2S
Molecular Weight326.38 g/mol
Exact Mass326.08
IUPAC Name(E)-3-(4-hydroxy-3-methoxyphenyl)-2-(1H-imidazo[4,5-b]pyridin-2-yl)prop-2-enethioamide
SMILESCOc1cc(/C=C(/C(N)=S)c2nc3ncccc3[nH]2)ccc1O
InChIInChI=1S/C16H14N4O2S/c1-22-13-8-9(4-5-12(13)21)7-10(14(17)23)15-19-11-3-2-6-18-16(11)20-15/h2-8,21H,1H3,(H2,17,23)(H,18,19,20)/b10-7-
InChIKeyABWCMIMFVCSZOG-YFHOEESVSA-N
XLogP2.50
TPSA97.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 52.50
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

1H-imidazo[4,5-b]pyridine-2-carbothioamide
CID 86130577
(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enethioamide
CID 885262
4-(1H-imidazo[4,5-b]pyridin-2-yl)-2,6-dimethoxyphenol
CID 154667096
2,3-bis(4-hydroxy-3-methoxyphenyl)prop-2-enal
CID 91469122
2-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyrido[2,3-d][1,3]oxazin-4-one
CID 137255393
[(Z)-1-(1H-imidazo[4,5-b]pyridin-2-yl)ethylideneamino]thiourea
CID 136819282
2-[(E)-[(Z)-4-(4-hydroxy-3-methoxyphenyl)-3-phenylbut-3-en-2-ylidene]amino]guanidine
CID 136821385
(Z)-3-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenyl)prop-2-enoic acid
CID 83955231
1,2-dimethoxybenzene;4-hydroxy-3-methoxybenzaldehyde
CID 175414068
ethanethial;(E)-3-(4-hydroxy-3-methoxyphenyl)-N',2-dimethylprop-2-enimidamide
CID 153334122
4-[(E)-2-[3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]phenyl]ethenyl]-2-methoxyphenol
CID 11406193
methyl 2-(1H-benzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate;hydrochloride
CID 91941964

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-hydroxy-3-methoxyphenyl)-2-(1H-imidazo[4,5-b]pyridin-2-yl)prop-2-enethioamide?
The IUPAC name of (E)-3-(4-hydroxy-3-methoxyphenyl)-2-(1H-imidazo[4,5-b]pyridin-2-yl)prop-2-enethioamide (CID 136756774) is (E)-3-(4-hydroxy-3-methoxyphenyl)-2-(1H-imidazo[4,5-b]pyridin-2-yl)prop-2-enethioamide.
What is the SMILES notation for (E)-3-(4-hydroxy-3-methoxyphenyl)-2-(1H-imidazo[4,5-b]pyridin-2-yl)prop-2-enethioamide?
The canonical SMILES for (E)-3-(4-hydroxy-3-methoxyphenyl)-2-(1H-imidazo[4,5-b]pyridin-2-yl)prop-2-enethioamide is COc1cc(/C=C(/C(N)=S)c2nc3ncccc3[nH]2)ccc1O.
What is the InChIKey of (E)-3-(4-hydroxy-3-methoxyphenyl)-2-(1H-imidazo[4,5-b]pyridin-2-yl)prop-2-enethioamide?
The InChIKey is ABWCMIMFVCSZOG-YFHOEESVSA-N. The full InChI is InChI=1S/C16H14N4O2S/c1-22-13-8-9(4-5-12(13)21)7-10(14(17)23)15-19-11-3-2-6-18-16(11)20-15/h2-8,21H,1H3,(H2,17,23)(H,18,19,20)/b10-7-.
What are the key properties of (E)-3-(4-hydroxy-3-methoxyphenyl)-2-(1H-imidazo[4,5-b]pyridin-2-yl)prop-2-enethioamide?
(E)-3-(4-hydroxy-3-methoxyphenyl)-2-(1H-imidazo[4,5-b]pyridin-2-yl)prop-2-enethioamide has a molecular weight of 326.38 g/mol, XLogP of 2.50, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-hydroxy-3-methoxyphenyl)-2-(1H-imidazo[4,5-b]pyridin-2-yl)prop-2-enethioamide is sourced from PubChem (CID 136756774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).