sodium (6R,7R)-3-[(3,4-dihydroxybenzoyl)oxymethyl]-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C22H19N2NaO9S2 — CID 67861222

IUPACsodium (6R,7R)-3-[(3,4-dihydroxybenzoyl)oxymethyl]-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCO[C@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)[O-])=C(COC(=O)c3ccc(O)c(O)c3)CS[C@@H]21.[Na+]
InChIInChI=1S/C22H20N2O9S2.Na/c1-32-22(23-16(27)8-13-3-2-6-34-13)20(31)24-17(18(28)29)12(10-35-21(22)24)9-33-19(30)11-4-5-14(25)15(26)7-11;/h2-7,21,25-26H,8-10H2,1H3,(H,23,27)(H,28,29);/q;+1/p-1/t21-,22-;/m1./s1
InChIKeySXTWLEJVEYAMTO-HLUKFBSCSA-M
MW542.52 g/mol
LogP-3.06
Rot. Bonds8

About sodium (6R,7R)-3-[(3,4-dihydroxybenzoyl)oxymethyl]-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

sodium (6R,7R)-3-[(3,4-dihydroxybenzoyl)oxymethyl]-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 67861222) has the molecular formula C22H19N2NaO9S2 and a molecular weight of 542.52 g/mol. Its IUPAC name is sodium (6R,7R)-3-[(3,4-dihydroxybenzoyl)oxymethyl]-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namesodium (6R,7R)-3-[(3,4-dihydroxybenzoyl)oxymethyl]-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID67861222
Molecular FormulaC22H19N2NaO9S2
Molecular Weight542.52 g/mol
Exact Mass542.04
IUPAC Namesodium (6R,7R)-3-[(3,4-dihydroxybenzoyl)oxymethyl]-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCO[C@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)[O-])=C(COC(=O)c3ccc(O)c(O)c3)CS[C@@H]21.[Na+]
InChIInChI=1S/C22H20N2O9S2.Na/c1-32-22(23-16(27)8-13-3-2-6-34-13)20(31)24-17(18(28)29)12(10-35-21(22)24)9-33-19(30)11-4-5-14(25)15(26)7-11;/h2-7,21,25-26H,8-10H2,1H3,(H,23,27)(H,28,29);/q;+1/p-1/t21-,22-;/m1./s1
InChIKeySXTWLEJVEYAMTO-HLUKFBSCSA-M
XLogP-3.06
TPSA165.53 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.52
LogP ≤ 5-3.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze sodium (6R,7R)-3-[(3,4-dihydroxybenzoyl)oxymethyl]-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

sodium 3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 23680390
(7S)-7-methoxy-8-oxo-3-(2-oxopropyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 59168794
(7S)-7-methoxy-8-oxo-3-(2-oxopropyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrate
CID 157254456
methyl (6S,7S)-3-(acetyloxymethyl)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70637834
3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 172762418
acetyloxymethyl (6S)-3-(acetyloxymethyl)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54349947
(7S)-3-(hydroxymethyl)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10484064
(6R)-3-(carbamoylsulfanylmethyl)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88738216
disodium;[(6S,7S)-7-methoxy-8-oxo-2-phosphonato-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate
CID 70636389
(6R,7S)-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;(6R,7R)-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 174845421
1-propan-2-yloxycarbonyloxyethyl (6R,7S)-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 71488511
sodium (6R,7S)-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-[[2-(1,3-thiazol-2-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 141242705

Frequently Asked Questions

What is the IUPAC name of sodium (6R,7R)-3-[(3,4-dihydroxybenzoyl)oxymethyl]-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of sodium (6R,7R)-3-[(3,4-dihydroxybenzoyl)oxymethyl]-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 67861222) is sodium (6R,7R)-3-[(3,4-dihydroxybenzoyl)oxymethyl]-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for sodium (6R,7R)-3-[(3,4-dihydroxybenzoyl)oxymethyl]-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for sodium (6R,7R)-3-[(3,4-dihydroxybenzoyl)oxymethyl]-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CO[C@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)[O-])=C(COC(=O)c3ccc(O)c(O)c3)CS[C@@H]21.[Na+].
What is the InChIKey of sodium (6R,7R)-3-[(3,4-dihydroxybenzoyl)oxymethyl]-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is SXTWLEJVEYAMTO-HLUKFBSCSA-M. The full InChI is InChI=1S/C22H20N2O9S2.Na/c1-32-22(23-16(27)8-13-3-2-6-34-13)20(31)24-17(18(28)29)12(10-35-21(22)24)9-33-19(30)11-4-5-14(25)15(26)7-11;/h2-7,21,25-26H,8-10H2,1H3,(H,23,27)(H,28,29);/q;+1/p-1/t21-,22-;/m1./s1.
What are the key properties of sodium (6R,7R)-3-[(3,4-dihydroxybenzoyl)oxymethyl]-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
sodium (6R,7R)-3-[(3,4-dihydroxybenzoyl)oxymethyl]-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 542.52 g/mol, XLogP of -3.06, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (6R,7R)-3-[(3,4-dihydroxybenzoyl)oxymethyl]-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 67861222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).