(6S)-7-[(3-amino-3-thiophen-2-ylpropanoyl)amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C15H17N3O4S2 — CID 22805470

IUPAC(6S)-7-[(3-amino-3-thiophen-2-ylpropanoyl)amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC1C=C(C(=O)O)N2C(=O)C(NC(=O)CC(N)c3cccs3)[C@@H]2S1
InChIInChI=1S/C15H17N3O4S2/c1-7-5-9(15(21)22)18-13(20)12(14(18)24-7)17-11(19)6-8(16)10-3-2-4-23-10/h2-5,7-8,12,14H,6,16H2,1H3,(H,17,19)(H,21,22)/t7?,8?,12?,14-/m0/s1
InChIKeyXNGYNUHDPMYRRJ-IOGGYTSUSA-N
MW367.45 g/mol
LogP0.89
Rot. Bonds5

About (6S)-7-[(3-amino-3-thiophen-2-ylpropanoyl)amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[(3-amino-3-thiophen-2-ylpropanoyl)amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22805470) has the molecular formula C15H17N3O4S2 and a molecular weight of 367.45 g/mol. Its IUPAC name is (6S)-7-[(3-amino-3-thiophen-2-ylpropanoyl)amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S)-7-[(3-amino-3-thiophen-2-ylpropanoyl)amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID22805470
Molecular FormulaC15H17N3O4S2
Molecular Weight367.45 g/mol
Exact Mass367.07
IUPAC Name(6S)-7-[(3-amino-3-thiophen-2-ylpropanoyl)amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC1C=C(C(=O)O)N2C(=O)C(NC(=O)CC(N)c3cccs3)[C@@H]2S1
InChIInChI=1S/C15H17N3O4S2/c1-7-5-9(15(21)22)18-13(20)12(14(18)24-7)17-11(19)6-8(16)10-3-2-4-23-10/h2-5,7-8,12,14H,6,16H2,1H3,(H,17,19)(H,21,22)/t7?,8?,12?,14-/m0/s1
InChIKeyXNGYNUHDPMYRRJ-IOGGYTSUSA-N
XLogP0.89
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (6S)-7-[(3-amino-3-thiophen-2-ylpropanoyl)amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(6S)-4-methyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54067249
(6S)-4-methyl-8-oxo-7-[(2-phenylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54499171
(6R)-7-[(2-azido-2-phenylacetyl)amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 12834149
(6S)-3-[[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-[(3-amino-3-thiophen-2-ylpropanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22802162
benzhydryl (6R)-4-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 154502710
(6R)-7-[[2-(2-formylphenyl)-2-hydroxyacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154411635
(6R)-7-[(2-amino-2-cyclohexa-1,4-dien-1-ylacetyl)amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 12834086
(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70589764
(6R)-7-[[2-amino-2-(3,6-dihydro-2H-pyran-5-yl)acetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 12834098
(6R)-7-[[2-(1-cyclopropylethoxycarbonylamino)-2-phenylacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 12834006
(6R)-7-[[2-(6-amino-2-pyridinyl)-2-ethoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154416384
(6S,7R)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22825567

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[(3-amino-3-thiophen-2-ylpropanoyl)amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S)-7-[(3-amino-3-thiophen-2-ylpropanoyl)amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22805470) is (6S)-7-[(3-amino-3-thiophen-2-ylpropanoyl)amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S)-7-[(3-amino-3-thiophen-2-ylpropanoyl)amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S)-7-[(3-amino-3-thiophen-2-ylpropanoyl)amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC1C=C(C(=O)O)N2C(=O)C(NC(=O)CC(N)c3cccs3)[C@@H]2S1.
What is the InChIKey of (6S)-7-[(3-amino-3-thiophen-2-ylpropanoyl)amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is XNGYNUHDPMYRRJ-IOGGYTSUSA-N. The full InChI is InChI=1S/C15H17N3O4S2/c1-7-5-9(15(21)22)18-13(20)12(14(18)24-7)17-11(19)6-8(16)10-3-2-4-23-10/h2-5,7-8,12,14H,6,16H2,1H3,(H,17,19)(H,21,22)/t7?,8?,12?,14-/m0/s1.
What are the key properties of (6S)-7-[(3-amino-3-thiophen-2-ylpropanoyl)amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S)-7-[(3-amino-3-thiophen-2-ylpropanoyl)amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 367.45 g/mol, XLogP of 0.89, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-7-[(3-amino-3-thiophen-2-ylpropanoyl)amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22805470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).