(6R,7S)-4-amino-7-methoxy-3-[(1-methyltetrazol-5-yl)-sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C11H14N6O4S2 — CID 172743968

IUPAC(6R,7S)-4-amino-7-methoxy-3-[(1-methyltetrazol-5-yl)-sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCO[C@H]1C(=O)N2C(C(=O)O)=C(C(S)c3nnnn3C)C(N)S[C@H]12
InChIInChI=1S/C11H14N6O4S2/c1-16-8(13-14-15-16)6(22)3-4(11(19)20)17-9(18)5(21-2)10(17)23-7(3)12/h5-7,10,22H,12H2,1-2H3,(H,19,20)/t5-,6?,7?,10+/m0/s1
InChIKeyJLXARSIWRHQABU-GCCGMCBXSA-N
MW358.41 g/mol
LogP-1.27
Rot. Bonds4

About (6R,7S)-4-amino-7-methoxy-3-[(1-methyltetrazol-5-yl)-sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7S)-4-amino-7-methoxy-3-[(1-methyltetrazol-5-yl)-sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 172743968) has the molecular formula C11H14N6O4S2 and a molecular weight of 358.41 g/mol. Its IUPAC name is (6R,7S)-4-amino-7-methoxy-3-[(1-methyltetrazol-5-yl)-sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7S)-4-amino-7-methoxy-3-[(1-methyltetrazol-5-yl)-sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID172743968
Molecular FormulaC11H14N6O4S2
Molecular Weight358.41 g/mol
Exact Mass358.05
IUPAC Name(6R,7S)-4-amino-7-methoxy-3-[(1-methyltetrazol-5-yl)-sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCO[C@H]1C(=O)N2C(C(=O)O)=C(C(S)c3nnnn3C)C(N)S[C@H]12
InChIInChI=1S/C11H14N6O4S2/c1-16-8(13-14-15-16)6(22)3-4(11(19)20)17-9(18)5(21-2)10(17)23-7(3)12/h5-7,10,22H,12H2,1-2H3,(H,19,20)/t5-,6?,7?,10+/m0/s1
InChIKeyJLXARSIWRHQABU-GCCGMCBXSA-N
XLogP-1.27
TPSA136.46 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 5-1.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (6R,7S)-4-amino-7-methoxy-3-[(1-methyltetrazol-5-yl)-sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Related Compounds

[(6S,7S)-2-(2,2-dimethylpropanoyl)-7-methoxy-4-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate
CID 57257950
(5R,6S)-3-(acetyloxymethyl)-6-methoxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 57220766
benzhydryl (7S)-4-[(2-bromoacetyl)amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 174984196
(6S,7S)-4-benzyl-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-4-(1-methyltetrazol-5-yl)sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
CID 57004250
(6R,7S)-4-[(3,4-dichlorophenyl)methyl]-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154448080
(6S,7S)-7-amino-3-(1-methyltetrazole-5-carbothioyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88769463
(6R)-7-amino-3-[2-(1-methyltetrazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 131711472
4-[[(6S,7S)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-4-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl]methyl]benzoic acid
CID 57056175
(6S,7S)-3-(acetyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54383024
(6S)-7-amino-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22795250
(6R)-7-formamido-4-methyl-3-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154425251
methyl 4-(1-methyltetrazol-5-yl)-4-sulfanylbut-2-enoate
CID 57318977

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-4-amino-7-methoxy-3-[(1-methyltetrazol-5-yl)-sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7S)-4-amino-7-methoxy-3-[(1-methyltetrazol-5-yl)-sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 172743968) is (6R,7S)-4-amino-7-methoxy-3-[(1-methyltetrazol-5-yl)-sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7S)-4-amino-7-methoxy-3-[(1-methyltetrazol-5-yl)-sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7S)-4-amino-7-methoxy-3-[(1-methyltetrazol-5-yl)-sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO[C@H]1C(=O)N2C(C(=O)O)=C(C(S)c3nnnn3C)C(N)S[C@H]12.
What is the InChIKey of (6R,7S)-4-amino-7-methoxy-3-[(1-methyltetrazol-5-yl)-sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is JLXARSIWRHQABU-GCCGMCBXSA-N. The full InChI is InChI=1S/C11H14N6O4S2/c1-16-8(13-14-15-16)6(22)3-4(11(19)20)17-9(18)5(21-2)10(17)23-7(3)12/h5-7,10,22H,12H2,1-2H3,(H,19,20)/t5-,6?,7?,10+/m0/s1.
What are the key properties of (6R,7S)-4-amino-7-methoxy-3-[(1-methyltetrazol-5-yl)-sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7S)-4-amino-7-methoxy-3-[(1-methyltetrazol-5-yl)-sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 358.41 g/mol, XLogP of -1.27, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S)-4-amino-7-methoxy-3-[(1-methyltetrazol-5-yl)-sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 172743968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).