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

C14H15N4O4S- — CID 7026713

IUPAC(6S,7R)-7-[(1-ethylpyrazole-3-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCCn1ccc(C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(C)CS[C@@H]23)n1
InChIInChI=1S/C14H16N4O4S/c1-3-17-5-4-8(16-17)11(19)15-9-12(20)18-10(14(21)22)7(2)6-23-13(9)18/h4-5,9,13H,3,6H2,1-2H3,(H,15,19)(H,21,22)/p-1/t9-,13+/m1/s1
InChIKeyDPPZDYVQVRDVMM-RNCFNFMXSA-M
MW335.37 g/mol
LogP-1.06
Rot. Bonds4

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

(6S,7R)-7-[(1-ethylpyrazole-3-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 7026713) has the molecular formula C14H15N4O4S- and a molecular weight of 335.37 g/mol. Its IUPAC name is (6S,7R)-7-[(1-ethylpyrazole-3-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name(6S,7R)-7-[(1-ethylpyrazole-3-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID7026713
Molecular FormulaC14H15N4O4S-
Molecular Weight335.37 g/mol
Exact Mass335.08
IUPAC Name(6S,7R)-7-[(1-ethylpyrazole-3-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCCn1ccc(C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(C)CS[C@@H]23)n1
InChIInChI=1S/C14H16N4O4S/c1-3-17-5-4-8(16-17)11(19)15-9-12(20)18-10(14(21)22)7(2)6-23-13(9)18/h4-5,9,13H,3,6H2,1-2H3,(H,15,19)(H,21,22)/p-1/t9-,13+/m1/s1
InChIKeyDPPZDYVQVRDVMM-RNCFNFMXSA-M
XLogP-1.06
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 5-1.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (6S,7R)-7-[(1-ethylpyrazole-3-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

3-methyl-7-[(1-methylpyrazole-3-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 78439930
(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
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
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
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
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
1-ethyl-N-[(1S,2S)-2-hydroxycyclooctyl]pyrazole-3-carboxamide
CID 146043892
sodium (6S,7S)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 23721082
(6R,7S)-3-(acetyloxymethyl)-7-[(4-cyanobenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 7282223
(6R)-7-benzamido-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 131716125
(6R)-3-methyl-8-oxo-7-(3-oxobutanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154418459
(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

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-7-[(1-ethylpyrazole-3-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of (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) is (6S,7R)-7-[(1-ethylpyrazole-3-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,7R)-7-[(1-ethylpyrazole-3-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for (6S,7R)-7-[(1-ethylpyrazole-3-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCn1ccc(C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(C)CS[C@@H]23)n1.
What is the InChIKey of (6S,7R)-7-[(1-ethylpyrazole-3-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is DPPZDYVQVRDVMM-RNCFNFMXSA-M. The full InChI is InChI=1S/C14H16N4O4S/c1-3-17-5-4-8(16-17)11(19)15-9-12(20)18-10(14(21)22)7(2)6-23-13(9)18/h4-5,9,13H,3,6H2,1-2H3,(H,15,19)(H,21,22)/p-1/t9-,13+/m1/s1.
What are the key properties of (6S,7R)-7-[(1-ethylpyrazole-3-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
(6S,7R)-7-[(1-ethylpyrazole-3-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 -1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R)-7-[(1-ethylpyrazole-3-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 7026713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).