2-[2-(2,3-dihydro-1-benzofuran-5-ylamino)-2-oxoethyl]sulfanylacetic acid

C12H13NO4S — CID 113427707

IUPAC2-[2-(2,3-dihydro-1-benzofuran-5-ylamino)-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)Nc1ccc2c(c1)CCO2
InChIInChI=1S/C12H13NO4S/c14-11(6-18-7-12(15)16)13-9-1-2-10-8(5-9)3-4-17-10/h1-2,5H,3-4,6-7H2,(H,13,14)(H,15,16)
InChIKeyRNPFCNCSNXPXCY-UHFFFAOYSA-N
MW267.31 g/mol
LogP1.38
Rot. Bonds5

About 2-[2-(2,3-dihydro-1-benzofuran-5-ylamino)-2-oxoethyl]sulfanylacetic acid

2-[2-(2,3-dihydro-1-benzofuran-5-ylamino)-2-oxoethyl]sulfanylacetic acid (PubChem CID 113427707) has the molecular formula C12H13NO4S and a molecular weight of 267.31 g/mol. Its IUPAC name is 2-[2-(2,3-dihydro-1-benzofuran-5-ylamino)-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-(2,3-dihydro-1-benzofuran-5-ylamino)-2-oxoethyl]sulfanylacetic acid
PubChem CID113427707
Molecular FormulaC12H13NO4S
Molecular Weight267.31 g/mol
Exact Mass267.06
IUPAC Name2-[2-(2,3-dihydro-1-benzofuran-5-ylamino)-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)Nc1ccc2c(c1)CCO2
InChIInChI=1S/C12H13NO4S/c14-11(6-18-7-12(15)16)13-9-1-2-10-8(5-9)3-4-17-10/h1-2,5H,3-4,6-7H2,(H,13,14)(H,15,16)
InChIKeyRNPFCNCSNXPXCY-UHFFFAOYSA-N
XLogP1.38
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-(2,3-dihydro-1-benzofuran-5-yl)acetamide
CID 43701447
5-(2,3-dihydro-1-benzofuran-5-ylamino)-3-methyl-5-oxopentanoic acid
CID 62965231
N-(2,3-dihydro-1-benzofuran-5-yl)-2-piperidin-4-ylsulfanylacetamide
CID 114626838
N-(2,3-dihydro-1-benzofuran-5-yl)-3-methylbutanamide
CID 110726242
5-bromo-N-(2,3-dihydro-1-benzofuran-5-yl)pentanamide
CID 107909036
4-(2,3-dihydro-1-benzofuran-5-ylamino)-3-methyl-4-oxobutanoic acid
CID 115164479
3-cyano-N-(2,3-dihydro-1-benzofuran-5-yl)propanamide
CID 115173560
7-amino-N-(2,3-dihydro-1-benzofuran-5-yl)heptanamide;hydrochloride
CID 119728510
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dihydro-1-benzofuran-5-yl)urea
CID 110866610
N-(3,4-dihydro-2H-chromen-6-yl)-2-sulfanylacetamide
CID 115166948
3-cyclohexyl-N-(2,3-dihydro-1-benzofuran-5-yl)propanamide
CID 34439811
4-(2,3-dihydro-1-benzofuran-5-ylamino)butanoic acid
CID 115218481

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dihydro-1-benzofuran-5-ylamino)-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-(2,3-dihydro-1-benzofuran-5-ylamino)-2-oxoethyl]sulfanylacetic acid (CID 113427707) is 2-[2-(2,3-dihydro-1-benzofuran-5-ylamino)-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-(2,3-dihydro-1-benzofuran-5-ylamino)-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-(2,3-dihydro-1-benzofuran-5-ylamino)-2-oxoethyl]sulfanylacetic acid is O=C(O)CSCC(=O)Nc1ccc2c(c1)CCO2.
What is the InChIKey of 2-[2-(2,3-dihydro-1-benzofuran-5-ylamino)-2-oxoethyl]sulfanylacetic acid?
The InChIKey is RNPFCNCSNXPXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4S/c14-11(6-18-7-12(15)16)13-9-1-2-10-8(5-9)3-4-17-10/h1-2,5H,3-4,6-7H2,(H,13,14)(H,15,16).
What are the key properties of 2-[2-(2,3-dihydro-1-benzofuran-5-ylamino)-2-oxoethyl]sulfanylacetic acid?
2-[2-(2,3-dihydro-1-benzofuran-5-ylamino)-2-oxoethyl]sulfanylacetic acid has a molecular weight of 267.31 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-dihydro-1-benzofuran-5-ylamino)-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 113427707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).