(6R)-3-(1-hydroxyethyl)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid

C16H18N2O6S2 — CID 70635891

IUPAC(6R)-3-(1-hydroxyethyl)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid
SMILESCOC1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)C(C(C)O)=CS[C@@H]21
InChIInChI=1S/C16H18N2O6S2/c1-8(19)10-7-26-15-16(24-2,14(23)18(15)12(10)13(21)22)17-11(20)6-9-4-3-5-25-9/h3-5,7-8,12,15,19H,6H2,1-2H3,(H,17,20)(H,21,22)/t8?,12?,15-,16?/m1/s1
InChIKeyJBINTKHFXMOAQP-PVXJXATESA-N
MW398.46 g/mol
LogP0.38
Rot. Bonds6

About (6R)-3-(1-hydroxyethyl)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid

(6R)-3-(1-hydroxyethyl)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid (PubChem CID 70635891) has the molecular formula C16H18N2O6S2 and a molecular weight of 398.46 g/mol. Its IUPAC name is (6R)-3-(1-hydroxyethyl)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R)-3-(1-hydroxyethyl)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid
PubChem CID70635891
Molecular FormulaC16H18N2O6S2
Molecular Weight398.46 g/mol
Exact Mass398.06
IUPAC Name(6R)-3-(1-hydroxyethyl)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid
SMILESCOC1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)C(C(C)O)=CS[C@@H]21
InChIInChI=1S/C16H18N2O6S2/c1-8(19)10-7-26-15-16(24-2,14(23)18(15)12(10)13(21)22)17-11(20)6-9-4-3-5-25-9/h3-5,7-8,12,15,19H,6H2,1-2H3,(H,17,20)(H,21,22)/t8?,12?,15-,16?/m1/s1
InChIKeyJBINTKHFXMOAQP-PVXJXATESA-N
XLogP0.38
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (6R)-3-(1-hydroxyethyl)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid with MolForge

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Related Compounds

benzhydryl (6R,7S)-3-(1-acetyloxyethyl)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 70617993
benzhydryl (6R)-3-formyl-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 88819155
(6R)-7-methoxy-3-methylidene-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
CID 70637460
benzhydryl (6S,7S)-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 70526230
(2S,5R,6R)-6-methoxy-3,3-dimethyl-7-oxo-6-[(2-thiophen-2-ylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 22796471
(6R)-7-methoxy-3-methyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70634448
(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
N-[(5S)-4-methoxy-9-methyl-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl]-2-thiophen-2-ylacetamide
CID 70635820
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
(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
(6S,7S)-3-(carbamoyloxymethyl)-7-methoxy-4,4-bis(methoxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70628512
(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

Frequently Asked Questions

What is the IUPAC name of (6R)-3-(1-hydroxyethyl)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid?
The IUPAC name of (6R)-3-(1-hydroxyethyl)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid (CID 70635891) is (6R)-3-(1-hydroxyethyl)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid.
What is the SMILES notation for (6R)-3-(1-hydroxyethyl)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid?
The canonical SMILES for (6R)-3-(1-hydroxyethyl)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid is COC1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)C(C(C)O)=CS[C@@H]21.
What is the InChIKey of (6R)-3-(1-hydroxyethyl)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid?
The InChIKey is JBINTKHFXMOAQP-PVXJXATESA-N. The full InChI is InChI=1S/C16H18N2O6S2/c1-8(19)10-7-26-15-16(24-2,14(23)18(15)12(10)13(21)22)17-11(20)6-9-4-3-5-25-9/h3-5,7-8,12,15,19H,6H2,1-2H3,(H,17,20)(H,21,22)/t8?,12?,15-,16?/m1/s1.
What are the key properties of (6R)-3-(1-hydroxyethyl)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid?
(6R)-3-(1-hydroxyethyl)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid has a molecular weight of 398.46 g/mol, XLogP of 0.38, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-(1-hydroxyethyl)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid is sourced from PubChem (CID 70635891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).