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

C17H14N2O5S2 — CID 54726258

IUPACbenzyl 2-[(3-carbamoyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetate
SMILESNC(=O)c1c(SCC(=O)OCc2ccccc2)sc2c(O)cc(=O)[nH]c12
InChIInChI=1S/C17H14N2O5S2/c18-16(23)13-14-15(10(20)6-11(21)19-14)26-17(13)25-8-12(22)24-7-9-4-2-1-3-5-9/h1-6H,7-8H2,(H2,18,23)(H2,19,20,21)
InChIKeyCFEJAJIGAXQFEU-UHFFFAOYSA-N
MW390.44 g/mol
LogP2.23
Rot. Bonds6

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

benzyl 2-[(3-carbamoyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetate (PubChem CID 54726258) has the molecular formula C17H14N2O5S2 and a molecular weight of 390.44 g/mol. Its IUPAC name is benzyl 2-[(3-carbamoyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Namebenzyl 2-[(3-carbamoyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetate
PubChem CID54726258
Molecular FormulaC17H14N2O5S2
Molecular Weight390.44 g/mol
Exact Mass390.03
IUPAC Namebenzyl 2-[(3-carbamoyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetate
SMILESNC(=O)c1c(SCC(=O)OCc2ccccc2)sc2c(O)cc(=O)[nH]c12
InChIInChI=1S/C17H14N2O5S2/c18-16(23)13-14-15(10(20)6-11(21)19-14)26-17(13)25-8-12(22)24-7-9-4-2-1-3-5-9/h1-6H,7-8H2,(H2,18,23)(H2,19,20,21)
InChIKeyCFEJAJIGAXQFEU-UHFFFAOYSA-N
XLogP2.23
TPSA122.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze benzyl 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

7-hydroxy-5-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-4H-thieno[3,2-b]pyridine-3-carboxamide
CID 54727685
propan-2-yl 2-[(3-carbamoyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetate
CID 54734688
2-[(4-bromophenyl)methylsulfanyl]-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide
CID 54728842
2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 54734645
methyl 6-oxo-2-(2-oxo-2-phenylmethoxyethyl)sulfanyl-1H-pyrimidine-4-carboxylate
CID 135436062
benzyl 2-methylsulfanylacetate
CID 89146896
benzyl 2-(4-methylphenyl)sulfanylacetate
CID 162405759
benzyl 2-(3-aminophenyl)sulfanylacetate
CID 69441434
ethyl 2-(2-oxo-2-phenylmethoxyethyl)sulfanylacetate
CID 4101849
benzyl 2-quinolin-2-ylsulfanylacetate
CID 27240915
benzyl acetate;carbamic acid
CID 159542161
N-(1,3-benzothiazol-2-yl)-2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetamide
CID 54691677

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(3-carbamoyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetate?
The IUPAC name of benzyl 2-[(3-carbamoyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetate (CID 54726258) is benzyl 2-[(3-carbamoyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetate.
What is the SMILES notation for benzyl 2-[(3-carbamoyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetate?
The canonical SMILES for benzyl 2-[(3-carbamoyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetate is NC(=O)c1c(SCC(=O)OCc2ccccc2)sc2c(O)cc(=O)[nH]c12.
What is the InChIKey of benzyl 2-[(3-carbamoyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetate?
The InChIKey is CFEJAJIGAXQFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O5S2/c18-16(23)13-14-15(10(20)6-11(21)19-14)26-17(13)25-8-12(22)24-7-9-4-2-1-3-5-9/h1-6H,7-8H2,(H2,18,23)(H2,19,20,21).
What are the key properties of benzyl 2-[(3-carbamoyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetate?
benzyl 2-[(3-carbamoyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetate has a molecular weight of 390.44 g/mol, XLogP of 2.23, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(3-carbamoyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetate is sourced from PubChem (CID 54726258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).