2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide

C18H16N2O6S2 — CID 54726238

IUPAC2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide
SMILESCOc1ccc(C(=O)CSc2sc3c(O)cc(=O)[nH]c3c2C(N)=O)cc1OC
InChIInChI=1S/C18H16N2O6S2/c1-25-11-4-3-8(5-12(11)26-2)10(22)7-27-18-14(17(19)24)15-16(28-18)9(21)6-13(23)20-15/h3-6H,7H2,1-2H3,(H2,19,24)(H2,20,21,23)
InChIKeyUUQPPUCSIPUQQB-UHFFFAOYSA-N
MW420.47 g/mol
LogP2.39
Rot. Bonds7

About 2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide

2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide (PubChem CID 54726238) has the molecular formula C18H16N2O6S2 and a molecular weight of 420.47 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide
PubChem CID54726238
Molecular FormulaC18H16N2O6S2
Molecular Weight420.47 g/mol
Exact Mass420.04
IUPAC Name2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide
SMILESCOc1ccc(C(=O)CSc2sc3c(O)cc(=O)[nH]c3c2C(N)=O)cc1OC
InChIInChI=1S/C18H16N2O6S2/c1-25-11-4-3-8(5-12(11)26-2)10(22)7-27-18-14(17(19)24)15-16(28-18)9(21)6-13(23)20-15/h3-6H,7H2,1-2H3,(H2,19,24)(H2,20,21,23)
InChIKeyUUQPPUCSIPUQQB-UHFFFAOYSA-N
XLogP2.39
TPSA131.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

1-(3,4-dimethoxyphenyl)-2-propan-2-ylsulfanylethanone
CID 65134393
1-(3,4-dimethoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 17467065
3-amino-1-(3,4-dimethoxyphenyl)propan-1-one
CID 93183338
2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
CID 135929202
1-(3,4-dimethoxyphenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7965296
1-(3,4-dimethoxyphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 1117232
1-(3,4-dimethoxyphenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone
CID 982880
N-[3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide
CID 19299592
1-(4-bromophenyl)-2-(3,4-dimethoxyphenyl)sulfanylethanone
CID 91880273
4-(2-amino-2-oxoethoxy)-3-methoxybenzamide
CID 47120011
4-amino-2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile
CID 38966057
1-(3,4-dimethoxyphenyl)-2-[(2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]ethanone
CID 1249291

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide (CID 54726238) is 2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide is COc1ccc(C(=O)CSc2sc3c(O)cc(=O)[nH]c3c2C(N)=O)cc1OC.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide?
The InChIKey is UUQPPUCSIPUQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O6S2/c1-25-11-4-3-8(5-12(11)26-2)10(22)7-27-18-14(17(19)24)15-16(28-18)9(21)6-13(23)20-15/h3-6H,7H2,1-2H3,(H2,19,24)(H2,20,21,23).
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide?
2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide has a molecular weight of 420.47 g/mol, XLogP of 2.39, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide is sourced from PubChem (CID 54726238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).