7-[[(2R)-2-amino-2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H19N3O5S — CID 71452651

IUPAC7-[[(2R)-2-amino-2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC1=C(C(=O)O)N2C(=O)C(NC(=O)[C@H](N)c3ccc4c(c3)CCO4)C2SC1
InChIInChI=1S/C18H19N3O5S/c1-8-7-27-17-13(16(23)21(17)14(8)18(24)25)20-15(22)12(19)10-2-3-11-9(6-10)4-5-26-11/h2-3,6,12-13,17H,4-5,7,19H2,1H3,(H,20,22)(H,24,25)/t12-,13?,17?/m1/s1
InChIKeyYWNGHNYMFUOGEL-SFYCDEOASA-N
MW389.43 g/mol
LogP0.38
Rot. Bonds4

About 7-[[(2R)-2-amino-2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

7-[[(2R)-2-amino-2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 71452651) has the molecular formula C18H19N3O5S and a molecular weight of 389.43 g/mol. Its IUPAC name is 7-[[(2R)-2-amino-2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name7-[[(2R)-2-amino-2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID71452651
Molecular FormulaC18H19N3O5S
Molecular Weight389.43 g/mol
Exact Mass389.10
IUPAC Name7-[[(2R)-2-amino-2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC1=C(C(=O)O)N2C(=O)C(NC(=O)[C@H](N)c3ccc4c(c3)CCO4)C2SC1
InChIInChI=1S/C18H19N3O5S/c1-8-7-27-17-13(16(23)21(17)14(8)18(24)25)20-15(22)12(19)10-2-3-11-9(6-10)4-5-26-11/h2-3,6,12-13,17H,4-5,7,19H2,1H3,(H,20,22)(H,24,25)/t12-,13?,17?/m1/s1
InChIKeyYWNGHNYMFUOGEL-SFYCDEOASA-N
XLogP0.38
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 7-[[(2R)-2-amino-2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[[(2R)-2-amino-2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of 7-[[(2R)-2-amino-2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 71452651) is 7-[[(2R)-2-amino-2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for 7-[[(2R)-2-amino-2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for 7-[[(2R)-2-amino-2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC1=C(C(=O)O)N2C(=O)C(NC(=O)[C@H](N)c3ccc4c(c3)CCO4)C2SC1.
What is the InChIKey of 7-[[(2R)-2-amino-2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is YWNGHNYMFUOGEL-SFYCDEOASA-N. The full InChI is InChI=1S/C18H19N3O5S/c1-8-7-27-17-13(16(23)21(17)14(8)18(24)25)20-15(22)12(19)10-2-3-11-9(6-10)4-5-26-11/h2-3,6,12-13,17H,4-5,7,19H2,1H3,(H,20,22)(H,24,25)/t12-,13?,17?/m1/s1.
What are the key properties of 7-[[(2R)-2-amino-2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
7-[[(2R)-2-amino-2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 389.43 g/mol, XLogP of 0.38, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(2R)-2-amino-2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 71452651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).