potassium (6S)-4-(2,2-dicyanoethyl)-7-[[2-(furan-2-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C18H15KN4O5S — CID 88831877

IUPACpotassium (6S)-4-(2,2-dicyanoethyl)-7-[[2-(furan-2-yl)acetyl]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(NC(=O)Cc3ccco3)[C@@H]2SC1CC(C#N)C#N.[K+]
InChIInChI=1S/C18H16N4O5S.K/c1-9-12(5-10(7-19)8-20)28-17-14(16(24)22(17)15(9)18(25)26)21-13(23)6-11-3-2-4-27-11;/h2-4,10,12,14,17H,5-6H2,1H3,(H,21,23)(H,25,26);/q;+1/p-1/t12?,14?,17-;/m0./s1
InChIKeyFPJOLSUFSIOXFD-LWCJAABMSA-M
MW438.51 g/mol
LogP-3.33
Rot. Bonds6

About potassium (6S)-4-(2,2-dicyanoethyl)-7-[[2-(furan-2-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

potassium (6S)-4-(2,2-dicyanoethyl)-7-[[2-(furan-2-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88831877) has the molecular formula C18H15KN4O5S and a molecular weight of 438.51 g/mol. Its IUPAC name is potassium (6S)-4-(2,2-dicyanoethyl)-7-[[2-(furan-2-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namepotassium (6S)-4-(2,2-dicyanoethyl)-7-[[2-(furan-2-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID88831877
Molecular FormulaC18H15KN4O5S
Molecular Weight438.51 g/mol
Exact Mass438.04
IUPAC Namepotassium (6S)-4-(2,2-dicyanoethyl)-7-[[2-(furan-2-yl)acetyl]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(NC(=O)Cc3ccco3)[C@@H]2SC1CC(C#N)C#N.[K+]
InChIInChI=1S/C18H16N4O5S.K/c1-9-12(5-10(7-19)8-20)28-17-14(16(24)22(17)15(9)18(25)26)21-13(23)6-11-3-2-4-27-11;/h2-4,10,12,14,17H,5-6H2,1H3,(H,21,23)(H,25,26);/q;+1/p-1/t12?,14?,17-;/m0./s1
InChIKeyFPJOLSUFSIOXFD-LWCJAABMSA-M
XLogP-3.33
TPSA150.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 5-3.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze potassium (6S)-4-(2,2-dicyanoethyl)-7-[[2-(furan-2-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

(6S)-3-chloro-7-[[2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54035670
sodium (6S,7S)-7-[[2-(furan-2-yl)acetyl]amino]-3-(hydroxymethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 23665322
(6R)-7-[[2-(furan-2-yl)acetyl]amino]-3-(methoxycarbamoyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88843844
(6S)-3-ethylsulfanylcarbonyl-7-[[2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54092501
(6R)-3-(carbamoyloxymethyl)-7-[[2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70567253
(6R)-3-[(4-ethyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-7-[[2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70540023
1-(4-tert-butylcyclohexyl)-2-(furan-2-yl)ethanone
CID 83171692
1-cyclopropyl-2-(furan-2-yl)ethanone
CID 83172331
(4S,6S)-4-methoxy-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57265891
potassium (6R,7R)-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 23697919
(6R,8R,9R)-10-oxo-9-[(2-phenylacetyl)amino]-5-trimethylsilyl-7-thia-1-azatricyclo[6.2.0.03,6]deca-2,4-diene-2-carboxylic acid
CID 54325284
N-cyclopentyl-2-(furan-2-yl)acetamide
CID 110690587

Frequently Asked Questions

What is the IUPAC name of potassium (6S)-4-(2,2-dicyanoethyl)-7-[[2-(furan-2-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of potassium (6S)-4-(2,2-dicyanoethyl)-7-[[2-(furan-2-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88831877) is potassium (6S)-4-(2,2-dicyanoethyl)-7-[[2-(furan-2-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for potassium (6S)-4-(2,2-dicyanoethyl)-7-[[2-(furan-2-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for potassium (6S)-4-(2,2-dicyanoethyl)-7-[[2-(furan-2-yl)acetyl]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(NC(=O)Cc3ccco3)[C@@H]2SC1CC(C#N)C#N.[K+].
What is the InChIKey of potassium (6S)-4-(2,2-dicyanoethyl)-7-[[2-(furan-2-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is FPJOLSUFSIOXFD-LWCJAABMSA-M. The full InChI is InChI=1S/C18H16N4O5S.K/c1-9-12(5-10(7-19)8-20)28-17-14(16(24)22(17)15(9)18(25)26)21-13(23)6-11-3-2-4-27-11;/h2-4,10,12,14,17H,5-6H2,1H3,(H,21,23)(H,25,26);/q;+1/p-1/t12?,14?,17-;/m0./s1.
What are the key properties of potassium (6S)-4-(2,2-dicyanoethyl)-7-[[2-(furan-2-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
potassium (6S)-4-(2,2-dicyanoethyl)-7-[[2-(furan-2-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 438.51 g/mol, XLogP of -3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (6S)-4-(2,2-dicyanoethyl)-7-[[2-(furan-2-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88831877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).