(6S)-7-[[2-[(6-hydroxy-1-benzothiophen-3-yl)amino]acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H17N3O5S2 — CID 22828874

IUPAC(6S)-7-[[2-[(6-hydroxy-1-benzothiophen-3-yl)amino]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)CNc3csc4cc(O)ccc34)[C@@H]2SC1
InChIInChI=1S/C18H17N3O5S2/c1-8-6-28-17-14(16(24)21(17)15(8)18(25)26)20-13(23)5-19-11-7-27-12-4-9(22)2-3-10(11)12/h2-4,7,14,17,19,22H,5-6H2,1H3,(H,20,23)(H,25,26)/t14?,17-/m0/s1
InChIKeyRUFAKEVLXWBFPL-JRZJBTRGSA-N
MW419.48 g/mol
LogP1.78
Rot. Bonds5

About (6S)-7-[[2-[(6-hydroxy-1-benzothiophen-3-yl)amino]acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[[2-[(6-hydroxy-1-benzothiophen-3-yl)amino]acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22828874) has the molecular formula C18H17N3O5S2 and a molecular weight of 419.48 g/mol. Its IUPAC name is (6S)-7-[[2-[(6-hydroxy-1-benzothiophen-3-yl)amino]acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S)-7-[[2-[(6-hydroxy-1-benzothiophen-3-yl)amino]acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID22828874
Molecular FormulaC18H17N3O5S2
Molecular Weight419.48 g/mol
Exact Mass419.06
IUPAC Name(6S)-7-[[2-[(6-hydroxy-1-benzothiophen-3-yl)amino]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)CNc3csc4cc(O)ccc34)[C@@H]2SC1
InChIInChI=1S/C18H17N3O5S2/c1-8-6-28-17-14(16(24)21(17)15(8)18(25)26)20-13(23)5-19-11-7-27-12-4-9(22)2-3-10(11)12/h2-4,7,14,17,19,22H,5-6H2,1H3,(H,20,23)(H,25,26)/t14?,17-/m0/s1
InChIKeyRUFAKEVLXWBFPL-JRZJBTRGSA-N
XLogP1.78
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (6S)-7-[[2-[(6-hydroxy-1-benzothiophen-3-yl)amino]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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Launch Full Analysis

Related Compounds

(6S)-7-[[2-[(4-chloro-1-benzothiophen-2-yl)amino]acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22828577
(6R)-3-methyl-8-oxo-7-(3-oxobutanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154418459
(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
(6S)-7-[[2-[(6-methoxynaphthalen-2-yl)amino]acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22828804
(6R,7R)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate
CID 5282501
(6S)-3-formyl-7-[[2-(4-hydroxyanilino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 18598151
(6S)-3-methyl-8-oxo-7-[[2-(trifluoromethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54362234
(6S)-3-methyl-7-[(2-nitroacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54081443
N,N-dimethylformamide;(6S)-3-methyl-7-[[2-(naphthalen-2-ylamino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88725845
7-[[2-amino-2-(1-benzothiophen-3-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 14021702
7-[[(2S)-2-amino-2-(1-benzothiophen-3-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57402763
(6R)-7-benzamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70597247

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[2-[(6-hydroxy-1-benzothiophen-3-yl)amino]acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S)-7-[[2-[(6-hydroxy-1-benzothiophen-3-yl)amino]acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22828874) is (6S)-7-[[2-[(6-hydroxy-1-benzothiophen-3-yl)amino]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 (6S)-7-[[2-[(6-hydroxy-1-benzothiophen-3-yl)amino]acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S)-7-[[2-[(6-hydroxy-1-benzothiophen-3-yl)amino]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)CNc3csc4cc(O)ccc34)[C@@H]2SC1.
What is the InChIKey of (6S)-7-[[2-[(6-hydroxy-1-benzothiophen-3-yl)amino]acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is RUFAKEVLXWBFPL-JRZJBTRGSA-N. The full InChI is InChI=1S/C18H17N3O5S2/c1-8-6-28-17-14(16(24)21(17)15(8)18(25)26)20-13(23)5-19-11-7-27-12-4-9(22)2-3-10(11)12/h2-4,7,14,17,19,22H,5-6H2,1H3,(H,20,23)(H,25,26)/t14?,17-/m0/s1.
What are the key properties of (6S)-7-[[2-[(6-hydroxy-1-benzothiophen-3-yl)amino]acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S)-7-[[2-[(6-hydroxy-1-benzothiophen-3-yl)amino]acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 419.48 g/mol, XLogP of 1.78, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-7-[[2-[(6-hydroxy-1-benzothiophen-3-yl)amino]acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22828874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).