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

C18H16BrN3O4S2 — CID 54175889

IUPAC(6S,7R)-7-[[2-amino-2-(6-methyl-1-benzothiophen-7-yl)acetyl]amino]-3-bromo-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCc1ccc2ccsc2c1C(N)C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Br)CS[C@@H]12
InChIInChI=1S/C18H16BrN3O4S2/c1-7-2-3-8-4-5-27-14(8)10(7)11(20)15(23)21-12-16(24)22-13(18(25)26)9(19)6-28-17(12)22/h2-5,11-12,17H,6,20H2,1H3,(H,21,23)(H,25,26)/t11?,12-,17+/m1/s1
InChIKeyOYIJTEYTFSSKPQ-GKOVRZRLSA-N
MW482.38 g/mol
LogP2.30
Rot. Bonds4

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

(6S,7R)-7-[[2-amino-2-(6-methyl-1-benzothiophen-7-yl)acetyl]amino]-3-bromo-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54175889) has the molecular formula C18H16BrN3O4S2 and a molecular weight of 482.38 g/mol. Its IUPAC name is (6S,7R)-7-[[2-amino-2-(6-methyl-1-benzothiophen-7-yl)acetyl]amino]-3-bromo-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S,7R)-7-[[2-amino-2-(6-methyl-1-benzothiophen-7-yl)acetyl]amino]-3-bromo-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID54175889
Molecular FormulaC18H16BrN3O4S2
Molecular Weight482.38 g/mol
Exact Mass480.98
IUPAC Name(6S,7R)-7-[[2-amino-2-(6-methyl-1-benzothiophen-7-yl)acetyl]amino]-3-bromo-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCc1ccc2ccsc2c1C(N)C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Br)CS[C@@H]12
InChIInChI=1S/C18H16BrN3O4S2/c1-7-2-3-8-4-5-27-14(8)10(7)11(20)15(23)21-12-16(24)22-13(18(25)26)9(19)6-28-17(12)22/h2-5,11-12,17H,6,20H2,1H3,(H,21,23)(H,25,26)/t11?,12-,17+/m1/s1
InChIKeyOYIJTEYTFSSKPQ-GKOVRZRLSA-N
XLogP2.30
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.38
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (6S,7R)-7-[[2-amino-2-(6-methyl-1-benzothiophen-7-yl)acetyl]amino]-3-bromo-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(6R,7R)-7-[(2-amino-2-cyclohexa-1,4-dien-1-ylacetyl)amino]-3-bromo-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70615083
(7S)-7-[[(2S)-2-amino-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 2729206
(6R)-7-[(2-amino-2-phenylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate;hydrochloride
CID 23623935
acetic acid;(6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70301659
sodium;(6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride
CID 173040685
(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)-7-[(2-amino-2-phenylacetyl)amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22813341
(6S)-7-[[(2S)-2-amino-2-phenylacetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22802333
(6S,7R)-7-[[(2S)-2-amino-2-phenylacetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22796542
(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
bis((6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid);dihydrate
CID 67382637
(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

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-7-[[2-amino-2-(6-methyl-1-benzothiophen-7-yl)acetyl]amino]-3-bromo-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S,7R)-7-[[2-amino-2-(6-methyl-1-benzothiophen-7-yl)acetyl]amino]-3-bromo-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54175889) is (6S,7R)-7-[[2-amino-2-(6-methyl-1-benzothiophen-7-yl)acetyl]amino]-3-bromo-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S,7R)-7-[[2-amino-2-(6-methyl-1-benzothiophen-7-yl)acetyl]amino]-3-bromo-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S,7R)-7-[[2-amino-2-(6-methyl-1-benzothiophen-7-yl)acetyl]amino]-3-bromo-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cc1ccc2ccsc2c1C(N)C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Br)CS[C@@H]12.
What is the InChIKey of (6S,7R)-7-[[2-amino-2-(6-methyl-1-benzothiophen-7-yl)acetyl]amino]-3-bromo-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is OYIJTEYTFSSKPQ-GKOVRZRLSA-N. The full InChI is InChI=1S/C18H16BrN3O4S2/c1-7-2-3-8-4-5-27-14(8)10(7)11(20)15(23)21-12-16(24)22-13(18(25)26)9(19)6-28-17(12)22/h2-5,11-12,17H,6,20H2,1H3,(H,21,23)(H,25,26)/t11?,12-,17+/m1/s1.
What are the key properties of (6S,7R)-7-[[2-amino-2-(6-methyl-1-benzothiophen-7-yl)acetyl]amino]-3-bromo-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S,7R)-7-[[2-amino-2-(6-methyl-1-benzothiophen-7-yl)acetyl]amino]-3-bromo-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 482.38 g/mol, XLogP of 2.30, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R)-7-[[2-amino-2-(6-methyl-1-benzothiophen-7-yl)acetyl]amino]-3-bromo-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54175889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).