propan-2-yl 2-[(3-carbamoyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetate

C13H14N2O5S2 — CID 54734688

IUPACpropan-2-yl 2-[(3-carbamoyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetate
SMILESCC(C)OC(=O)CSc1sc2c(O)cc(=O)[nH]c2c1C(N)=O
InChIInChI=1S/C13H14N2O5S2/c1-5(2)20-8(18)4-21-13-9(12(14)19)10-11(22-13)6(16)3-7(17)15-10/h3,5H,4H2,1-2H3,(H2,14,19)(H2,15,16,17)
InChIKeyIVRDUSBFWUPHOF-UHFFFAOYSA-N
MW342.40 g/mol
LogP1.44
Rot. Bonds5

About propan-2-yl 2-[(3-carbamoyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetate

propan-2-yl 2-[(3-carbamoyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetate (PubChem CID 54734688) has the molecular formula C13H14N2O5S2 and a molecular weight of 342.40 g/mol. Its IUPAC name is propan-2-yl 2-[(3-carbamoyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[(3-carbamoyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetate
PubChem CID54734688
Molecular FormulaC13H14N2O5S2
Molecular Weight342.40 g/mol
Exact Mass342.03
IUPAC Namepropan-2-yl 2-[(3-carbamoyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetate
SMILESCC(C)OC(=O)CSc1sc2c(O)cc(=O)[nH]c2c1C(N)=O
InChIInChI=1S/C13H14N2O5S2/c1-5(2)20-8(18)4-21-13-9(12(14)19)10-11(22-13)6(16)3-7(17)15-10/h3,5H,4H2,1-2H3,(H2,14,19)(H2,15,16,17)
InChIKeyIVRDUSBFWUPHOF-UHFFFAOYSA-N
XLogP1.44
TPSA122.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze propan-2-yl 2-[(3-carbamoyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetate with MolForge

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Related Compounds

5,7-Dihydroxy-2-{[2-(morpholin-4-yl)ethyl]sulfanyl}thieno[3,2-b]pyridine-3-carboxamide
CID 54728215
5,7-Dihydroxy-2-{[2-(piperidin-1-yl)ethyl]sulfanyl}thieno[3,2-b]pyridine-3-carboxamide
CID 54728217
5,7-Dihydroxy-2-(methylsulfanyl)thieno[3,2-b]pyridine-3-carboxamide
CID 54728288
2-{[2-(Diethylamino)-2-oxoethyl]sulfanyl}-5,7-dihydroxythieno[3,2-b]pyridine-3-carboxamide
CID 54728836
5,7-Dihydroxy-2-[(2-oxopropyl)sulfanyl]thieno[3,2-b]pyridine-3-carboxamide
CID 54728865
2-(Benzylsulfanyl)-5,7-dihydroxythieno[3,2-b]pyridine-3-carboxamide
CID 54728840
7-Hydroxy-2-[(4-methylbenzyl)thio]-5-oxo-4,5-dihydrothieno[3,2-b]pyridine-3-carboxamide
CID 54735427
4-Methyl-3-(pentanoylamino)thiophene-2-carboxylic acid
CID 69256754
ethyl 2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]propanoate
CID 54725577
Benzyl [(3-carbamoyl-5,7-dihydroxythieno[3,2-b]pyridin-2-yl)sulfanyl]acetate
CID 54726258
5,7-Dihydroxy-2-{[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl}thieno[3,2-b]pyridine-3-carboxamide
CID 54727686
2-[(Cyanomethyl)sulfanyl]-5,7-dihydroxythieno[3,2-b]pyridine-3-carboxamide
CID 54728216

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(3-carbamoyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetate?
The IUPAC name of propan-2-yl 2-[(3-carbamoyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetate (CID 54734688) is propan-2-yl 2-[(3-carbamoyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetate.
What is the SMILES notation for propan-2-yl 2-[(3-carbamoyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetate?
The canonical SMILES for propan-2-yl 2-[(3-carbamoyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetate is CC(C)OC(=O)CSc1sc2c(O)cc(=O)[nH]c2c1C(N)=O.
What is the InChIKey of propan-2-yl 2-[(3-carbamoyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetate?
The InChIKey is IVRDUSBFWUPHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5S2/c1-5(2)20-8(18)4-21-13-9(12(14)19)10-11(22-13)6(16)3-7(17)15-10/h3,5H,4H2,1-2H3,(H2,14,19)(H2,15,16,17).
What are the key properties of propan-2-yl 2-[(3-carbamoyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetate?
propan-2-yl 2-[(3-carbamoyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetate has a molecular weight of 342.40 g/mol, XLogP of 1.44, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(3-carbamoyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetate is sourced from PubChem (CID 54734688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).