(6R,7R)-3-[4-(furan-2-yl)phenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C25H22N2O5S2 — CID 67658104

IUPAC(6R,7R)-3-[4-(furan-2-yl)phenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESO=C(Cc1ccccc1)N[C@@H]1C(=O)N2CC(Sc3ccc(-c4ccco4)cc3)(C(=O)O)CS[C@H]12
InChIInChI=1S/C25H22N2O5S2/c28-20(13-16-5-2-1-3-6-16)26-21-22(29)27-14-25(24(30)31,15-33-23(21)27)34-18-10-8-17(9-11-18)19-7-4-12-32-19/h1-12,21,23H,13-15H2,(H,26,28)(H,30,31)/t21-,23-,25?/m1/s1
InChIKeyZKOMADJTSOSRST-HDOOXHBUSA-N
MW494.59 g/mol
LogP3.50
Rot. Bonds7

About (6R,7R)-3-[4-(furan-2-yl)phenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R,7R)-3-[4-(furan-2-yl)phenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 67658104) has the molecular formula C25H22N2O5S2 and a molecular weight of 494.59 g/mol. Its IUPAC name is (6R,7R)-3-[4-(furan-2-yl)phenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

Compound Name(6R,7R)-3-[4-(furan-2-yl)phenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
PubChem CID67658104
Molecular FormulaC25H22N2O5S2
Molecular Weight494.59 g/mol
Exact Mass494.10
IUPAC Name(6R,7R)-3-[4-(furan-2-yl)phenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESO=C(Cc1ccccc1)N[C@@H]1C(=O)N2CC(Sc3ccc(-c4ccco4)cc3)(C(=O)O)CS[C@H]12
InChIInChI=1S/C25H22N2O5S2/c28-20(13-16-5-2-1-3-6-16)26-21-22(29)27-14-25(24(30)31,15-33-23(21)27)34-18-10-8-17(9-11-18)19-7-4-12-32-19/h1-12,21,23H,13-15H2,(H,26,28)(H,30,31)/t21-,23-,25?/m1/s1
InChIKeyZKOMADJTSOSRST-HDOOXHBUSA-N
XLogP3.50
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (6R,7R)-3-[4-(furan-2-yl)phenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

benzyl N-[(2S)-1-[[(2S)-4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenyl-4-phenylsulfanylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 9895482
2-[2-(Furan-2-yl)-5-oxo-6-[(1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl)amino]-1,4-thiazepan-4-yl]acetic acid
CID 20164840
alpha-[6-(1-Carboxy-3-phenylpropylamino)-2-(2-furyl)-5-oxoperhydro-1,4-thiazepin-4-yl]acetic acid
CID 20164921
3-(Furan-2-carbonylsulfanylmethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22664592
(6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]-[[6-(furan-2-ylmethyl)-2-oxo-1H-pyridin-3-yl]methyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22788777
(6S,7R)-7-[[2-(2-formyloxyphenyl)acetyl]amino]-3-[4-(furan-2-yl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22868859
(6S)-3-(furan-2-carbonylsulfanylmethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 23522067
benzhydryl (6S)-7-[[2-(furan-2-yl)acetyl]amino]-3-[hydroxy(phenyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 53903739
benzhydryl (6S)-3-(diethylamino)-7-[[2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54067145
benzyl N-[2-[[(2S)-4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-2-oxoethyl]carbamate
CID 54081837
(6S,7R)-3-[4-(furan-2-yl)phenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54154866
(6S,7R)-7-[[2-(4-chlorophenyl)acetyl]amino]-3-[2-(furan-2-yl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54230861

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-[4-(furan-2-yl)phenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The IUPAC name of (6R,7R)-3-[4-(furan-2-yl)phenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 67658104) is (6R,7R)-3-[4-(furan-2-yl)phenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.
What is the SMILES notation for (6R,7R)-3-[4-(furan-2-yl)phenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The canonical SMILES for (6R,7R)-3-[4-(furan-2-yl)phenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is O=C(Cc1ccccc1)N[C@@H]1C(=O)N2CC(Sc3ccc(-c4ccco4)cc3)(C(=O)O)CS[C@H]12.
What is the InChIKey of (6R,7R)-3-[4-(furan-2-yl)phenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The InChIKey is ZKOMADJTSOSRST-HDOOXHBUSA-N. The full InChI is InChI=1S/C25H22N2O5S2/c28-20(13-16-5-2-1-3-6-16)26-21-22(29)27-14-25(24(30)31,15-33-23(21)27)34-18-10-8-17(9-11-18)19-7-4-12-32-19/h1-12,21,23H,13-15H2,(H,26,28)(H,30,31)/t21-,23-,25?/m1/s1.
What are the key properties of (6R,7R)-3-[4-(furan-2-yl)phenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
(6R,7R)-3-[4-(furan-2-yl)phenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 494.59 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-3-[4-(furan-2-yl)phenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 67658104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).