(6S,7S)-7-[(1,3-dimethylpyrazole-4-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C14H15N4O4S- — CID 7028887

IUPAC(6S,7S)-7-[(1,3-dimethylpyrazole-4-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)c3cn(C)nc3C)[C@@H]2SC1
InChIInChI=1S/C14H16N4O4S/c1-6-5-23-13-9(12(20)18(13)10(6)14(21)22)15-11(19)8-4-17(3)16-7(8)2/h4,9,13H,5H2,1-3H3,(H,15,19)(H,21,22)/p-1/t9-,13-/m0/s1
InChIKeyAWXCAWOKUSEBGW-ZANVPECISA-M
MW335.37 g/mol
LogP-1.23
Rot. Bonds3

About (6S,7S)-7-[(1,3-dimethylpyrazole-4-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6S,7S)-7-[(1,3-dimethylpyrazole-4-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 7028887) has the molecular formula C14H15N4O4S- and a molecular weight of 335.37 g/mol. Its IUPAC name is (6S,7S)-7-[(1,3-dimethylpyrazole-4-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name(6S,7S)-7-[(1,3-dimethylpyrazole-4-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID7028887
Molecular FormulaC14H15N4O4S-
Molecular Weight335.37 g/mol
Exact Mass335.08
IUPAC Name(6S,7S)-7-[(1,3-dimethylpyrazole-4-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)c3cn(C)nc3C)[C@@H]2SC1
InChIInChI=1S/C14H16N4O4S/c1-6-5-23-13-9(12(20)18(13)10(6)14(21)22)15-11(19)8-4-17(3)16-7(8)2/h4,9,13H,5H2,1-3H3,(H,15,19)(H,21,22)/p-1/t9-,13-/m0/s1
InChIKeyAWXCAWOKUSEBGW-ZANVPECISA-M
XLogP-1.23
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 5-1.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (6S,7S)-7-[(1,3-dimethylpyrazole-4-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

7-[(1,3-dimethylpyrazole-4-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 3794290
(6S,7R)-7-[(1-ethylpyrazole-3-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 7026713
sodium 7-[(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 90482972
3-methyl-7-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]-8-oxo-N-propyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide
CID 4773644
(6S,7S)-7-[(1,3-diphenylpyrazole-4-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 29089608
sodium (6R,7R)-7-[[1-(4-bromophenyl)cyclopentanecarbonyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 23680108
sodium (6R,7R)-7-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 91618183
(6R,7S)-3-methyl-7-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 51390704
(6R,7S)-7-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 51389493
(6R,7R)-7-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 51389491
(6R,7R)-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide
CID 6575409
(6R,7R)-7-[[(6R,7R)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 175675291

Frequently Asked Questions

What is the IUPAC name of (6S,7S)-7-[(1,3-dimethylpyrazole-4-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of (6S,7S)-7-[(1,3-dimethylpyrazole-4-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 7028887) is (6S,7S)-7-[(1,3-dimethylpyrazole-4-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for (6S,7S)-7-[(1,3-dimethylpyrazole-4-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for (6S,7S)-7-[(1,3-dimethylpyrazole-4-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)c3cn(C)nc3C)[C@@H]2SC1.
What is the InChIKey of (6S,7S)-7-[(1,3-dimethylpyrazole-4-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is AWXCAWOKUSEBGW-ZANVPECISA-M. The full InChI is InChI=1S/C14H16N4O4S/c1-6-5-23-13-9(12(20)18(13)10(6)14(21)22)15-11(19)8-4-17(3)16-7(8)2/h4,9,13H,5H2,1-3H3,(H,15,19)(H,21,22)/p-1/t9-,13-/m0/s1.
What are the key properties of (6S,7S)-7-[(1,3-dimethylpyrazole-4-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
(6S,7S)-7-[(1,3-dimethylpyrazole-4-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 335.37 g/mol, XLogP of -1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S)-7-[(1,3-dimethylpyrazole-4-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 7028887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).