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

C17H17N3O5S2 — CID 88820703

IUPAC(6S,7R)-8-oxo-3-(prop-2-enoxyiminomethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESC=CCON=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@@H]2SC1
InChIInChI=1S/C17H17N3O5S2/c1-2-5-25-18-8-10-9-27-16-13(15(22)20(16)14(10)17(23)24)19-12(21)7-11-4-3-6-26-11/h2-4,6,8,13,16H,1,5,7,9H2,(H,19,21)(H,23,24)/t13-,16+/m1/s1
InChIKeyKQRMJEPTYQEHNA-CJNGLKHVSA-N
MW407.47 g/mol
LogP1.22
Rot. Bonds8

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

(6S,7R)-8-oxo-3-(prop-2-enoxyiminomethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88820703) has the molecular formula C17H17N3O5S2 and a molecular weight of 407.47 g/mol. Its IUPAC name is (6S,7R)-8-oxo-3-(prop-2-enoxyiminomethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S,7R)-8-oxo-3-(prop-2-enoxyiminomethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID88820703
Molecular FormulaC17H17N3O5S2
Molecular Weight407.47 g/mol
Exact Mass407.06
IUPAC Name(6S,7R)-8-oxo-3-(prop-2-enoxyiminomethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESC=CCON=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@@H]2SC1
InChIInChI=1S/C17H17N3O5S2/c1-2-5-25-18-8-10-9-27-16-13(15(22)20(16)14(10)17(23)24)19-12(21)7-11-4-3-6-26-11/h2-4,6,8,13,16H,1,5,7,9H2,(H,19,21)(H,23,24)/t13-,16+/m1/s1
InChIKeyKQRMJEPTYQEHNA-CJNGLKHVSA-N
XLogP1.22
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(6R,7R)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylic acid
CID 22873249
(6S)-3-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70617438
(6R)-3-(fluoromethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70533516
(6R)-3-methyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70511700
(6R)-3-bromo-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70503553
(6S)-3-bromo-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54084476
(6S)-3-fluoro-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54380892
(6R,7R)-7-[[2-(2-carboxyphenyl)acetyl]amino]-3-[(E)-ethoxyiminomethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88820322
(6R,7R)-3-[(E)-[methyl-(4-methylphenyl)sulfonylhydrazinylidene]methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 90677646
(6S)-3-[1-(furan-2-yl)ethenyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54294909
(6S,7R)-3-[N-(carboxymethoxy)-C-methylcarbonimidoyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88819614
prop-2-enyl (6R,7R)-3-(iodomethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 15742493

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-8-oxo-3-(prop-2-enoxyiminomethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S,7R)-8-oxo-3-(prop-2-enoxyiminomethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88820703) is (6S,7R)-8-oxo-3-(prop-2-enoxyiminomethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S,7R)-8-oxo-3-(prop-2-enoxyiminomethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S,7R)-8-oxo-3-(prop-2-enoxyiminomethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C=CCON=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@@H]2SC1.
What is the InChIKey of (6S,7R)-8-oxo-3-(prop-2-enoxyiminomethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is KQRMJEPTYQEHNA-CJNGLKHVSA-N. The full InChI is InChI=1S/C17H17N3O5S2/c1-2-5-25-18-8-10-9-27-16-13(15(22)20(16)14(10)17(23)24)19-12(21)7-11-4-3-6-26-11/h2-4,6,8,13,16H,1,5,7,9H2,(H,19,21)(H,23,24)/t13-,16+/m1/s1.
What are the key properties of (6S,7R)-8-oxo-3-(prop-2-enoxyiminomethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S,7R)-8-oxo-3-(prop-2-enoxyiminomethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 407.47 g/mol, XLogP of 1.22, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R)-8-oxo-3-(prop-2-enoxyiminomethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88820703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).