(6R,7R)-8-oxo-3-[(E)-3-quinolin-1-ium-1-ylprop-1-enyl]-7-[[2-(2,4,5-trichlorophenyl)sulfanylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C27H20Cl3N3O4S2 — CID 70031896

IUPAC(6R,7R)-8-oxo-3-[(E)-3-quinolin-1-ium-1-ylprop-1-enyl]-7-[[2-(2,4,5-trichlorophenyl)sulfanylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESO=C(CSc1cc(Cl)c(Cl)cc1Cl)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/C[n+]3cccc4ccccc43)CS[C@H]12
InChIInChI=1S/C27H20Cl3N3O4S2/c28-17-11-19(30)21(12-18(17)29)38-14-22(34)31-23-25(35)33-24(27(36)37)16(13-39-26(23)33)7-4-10-32-9-3-6-15-5-1-2-8-20(15)32/h1-9,11-12,23,26H,10,13-14H2,(H-,31,34,36,37)/b7-4+/t23-,26-/m1/s1
InChIKeyKLBWOQRUNKFNQN-UZRAHISQSA-N
MW620.97 g/mol
LogP3.84
Rot. Bonds8

About (6R,7R)-8-oxo-3-[(E)-3-quinolin-1-ium-1-ylprop-1-enyl]-7-[[2-(2,4,5-trichlorophenyl)sulfanylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6R,7R)-8-oxo-3-[(E)-3-quinolin-1-ium-1-ylprop-1-enyl]-7-[[2-(2,4,5-trichlorophenyl)sulfanylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70031896) has the molecular formula C27H20Cl3N3O4S2 and a molecular weight of 620.97 g/mol. Its IUPAC name is (6R,7R)-8-oxo-3-[(E)-3-quinolin-1-ium-1-ylprop-1-enyl]-7-[[2-(2,4,5-trichlorophenyl)sulfanylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name(6R,7R)-8-oxo-3-[(E)-3-quinolin-1-ium-1-ylprop-1-enyl]-7-[[2-(2,4,5-trichlorophenyl)sulfanylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID70031896
Molecular FormulaC27H20Cl3N3O4S2
Molecular Weight620.97 g/mol
Exact Mass619.00
IUPAC Name(6R,7R)-8-oxo-3-[(E)-3-quinolin-1-ium-1-ylprop-1-enyl]-7-[[2-(2,4,5-trichlorophenyl)sulfanylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESO=C(CSc1cc(Cl)c(Cl)cc1Cl)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/C[n+]3cccc4ccccc43)CS[C@H]12
InChIInChI=1S/C27H20Cl3N3O4S2/c28-17-11-19(30)21(12-18(17)29)38-14-22(34)31-23-25(35)33-24(27(36)37)16(13-39-26(23)33)7-4-10-32-9-3-6-15-5-1-2-8-20(15)32/h1-9,11-12,23,26H,10,13-14H2,(H-,31,34,36,37)/b7-4+/t23-,26-/m1/s1
InChIKeyKLBWOQRUNKFNQN-UZRAHISQSA-N
XLogP3.84
TPSA93.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.97
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (6R,7R)-8-oxo-3-[(E)-3-quinolin-1-ium-1-ylprop-1-enyl]-7-[[2-(2,4,5-trichlorophenyl)sulfanylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

(6R,7R)-3-[3-(2-methylpyridin-1-ium-1-yl)prop-1-enyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70028672
(6R,7R)-7-amino-8-oxo-3-(3-quinolin-1-ium-1-ylprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride
CID 90686266
(6R,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2,5-difluoro-3,4-dihydroxyphenyl)methoxyimino]acetyl]amino]-8-oxo-3-[(E)-3-quinolin-1-ium-1-ylprop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 11083004
(7R)-3-[(E)-3-(4-amino-2-methylpyrimidin-1-ium-1-yl)sulfanylprop-1-enyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10169087
(6R,7R)-3-[3-(1-methylpyrrolidin-1-ium-1-yl)prop-1-enyl]-7-[(2-naphthalen-2-ylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 90770718
3-aminopropyl-[3-[2-carbonochloridoyl-7-[(2-naphthalen-2-ylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-dimethylazanium
CID 76509573
(6S,7S)-7-[[2-[(2-amino-1,3-thiazol-4-yl)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-8-oxo-3-(3-quinolin-1-ium-1-ylprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57195793
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(E)-3-thieno[2,3-b]pyridin-7-ium-7-ylprop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 172946626
3-aminopropyl-[3-[(6R,7R)-2-carboxy-7-[(2-naphthalen-2-ylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-dimethylazanium
CID 70030163
(6R,7R)-3-[3-(1-methylpyrrolidin-1-ium-1-yl)prop-1-enyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70029193
(6R,7R)-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-3-[[2-(hydroxymethyl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 152747567
(6R,7R)-3-[[1-(3-amino-2-hydroxypropyl)pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-[4-(2-carboxyethenyl)-2,5-dichlorophenyl]sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 172741389

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-8-oxo-3-[(E)-3-quinolin-1-ium-1-ylprop-1-enyl]-7-[[2-(2,4,5-trichlorophenyl)sulfanylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of (6R,7R)-8-oxo-3-[(E)-3-quinolin-1-ium-1-ylprop-1-enyl]-7-[[2-(2,4,5-trichlorophenyl)sulfanylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70031896) is (6R,7R)-8-oxo-3-[(E)-3-quinolin-1-ium-1-ylprop-1-enyl]-7-[[2-(2,4,5-trichlorophenyl)sulfanylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for (6R,7R)-8-oxo-3-[(E)-3-quinolin-1-ium-1-ylprop-1-enyl]-7-[[2-(2,4,5-trichlorophenyl)sulfanylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for (6R,7R)-8-oxo-3-[(E)-3-quinolin-1-ium-1-ylprop-1-enyl]-7-[[2-(2,4,5-trichlorophenyl)sulfanylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is O=C(CSc1cc(Cl)c(Cl)cc1Cl)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/C[n+]3cccc4ccccc43)CS[C@H]12.
What is the InChIKey of (6R,7R)-8-oxo-3-[(E)-3-quinolin-1-ium-1-ylprop-1-enyl]-7-[[2-(2,4,5-trichlorophenyl)sulfanylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is KLBWOQRUNKFNQN-UZRAHISQSA-N. The full InChI is InChI=1S/C27H20Cl3N3O4S2/c28-17-11-19(30)21(12-18(17)29)38-14-22(34)31-23-25(35)33-24(27(36)37)16(13-39-26(23)33)7-4-10-32-9-3-6-15-5-1-2-8-20(15)32/h1-9,11-12,23,26H,10,13-14H2,(H-,31,34,36,37)/b7-4+/t23-,26-/m1/s1.
What are the key properties of (6R,7R)-8-oxo-3-[(E)-3-quinolin-1-ium-1-ylprop-1-enyl]-7-[[2-(2,4,5-trichlorophenyl)sulfanylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
(6R,7R)-8-oxo-3-[(E)-3-quinolin-1-ium-1-ylprop-1-enyl]-7-[[2-(2,4,5-trichlorophenyl)sulfanylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 620.97 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-8-oxo-3-[(E)-3-quinolin-1-ium-1-ylprop-1-enyl]-7-[[2-(2,4,5-trichlorophenyl)sulfanylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70031896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).