benzhydryl (6R)-7-[acetyl(thiophen-2-yl)amino]-3-(1-hydroxyethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

C28H28N2O5S2 — CID 70617444

IUPACbenzhydryl (6R)-7-[acetyl(thiophen-2-yl)amino]-3-(1-hydroxyethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
SMILESCC(=O)N(c1cccs1)C1C(=O)N2CC(C(=O)OC(c3ccccc3)c3ccccc3)(C(C)O)CS[C@H]12
InChIInChI=1S/C28H28N2O5S2/c1-18(31)28(27(34)35-24(20-10-5-3-6-11-20)21-12-7-4-8-13-21)16-29-25(33)23(26(29)37-17-28)30(19(2)32)22-14-9-15-36-22/h3-15,18,23-24,26,31H,16-17H2,1-2H3/t18?,23?,26-,28?/m1/s1
InChIKeyMAXPFDRKMKKJLR-PMKHWGGZSA-N
MW536.68 g/mol
LogP4.08
Rot. Bonds7

About benzhydryl (6R)-7-[acetyl(thiophen-2-yl)amino]-3-(1-hydroxyethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

benzhydryl (6R)-7-[acetyl(thiophen-2-yl)amino]-3-(1-hydroxyethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 70617444) has the molecular formula C28H28N2O5S2 and a molecular weight of 536.68 g/mol. Its IUPAC name is benzhydryl (6R)-7-[acetyl(thiophen-2-yl)amino]-3-(1-hydroxyethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

Compound Namebenzhydryl (6R)-7-[acetyl(thiophen-2-yl)amino]-3-(1-hydroxyethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
PubChem CID70617444
Molecular FormulaC28H28N2O5S2
Molecular Weight536.68 g/mol
Exact Mass536.14
IUPAC Namebenzhydryl (6R)-7-[acetyl(thiophen-2-yl)amino]-3-(1-hydroxyethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
SMILESCC(=O)N(c1cccs1)C1C(=O)N2CC(C(=O)OC(c3ccccc3)c3ccccc3)(C(C)O)CS[C@H]12
InChIInChI=1S/C28H28N2O5S2/c1-18(31)28(27(34)35-24(20-10-5-3-6-11-20)21-12-7-4-8-13-21)16-29-25(33)23(26(29)37-17-28)30(19(2)32)22-14-9-15-36-22/h3-15,18,23-24,26,31H,16-17H2,1-2H3/t18?,23?,26-,28?/m1/s1
InChIKeyMAXPFDRKMKKJLR-PMKHWGGZSA-N
XLogP4.08
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.68
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze benzhydryl (6R)-7-[acetyl(thiophen-2-yl)amino]-3-(1-hydroxyethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate with MolForge

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Related Compounds

benzhydryl (6R)-7-[acetyl(thiophen-2-yl)amino]-8-oxo-3-(1-phenylmethoxyethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 70617674
benzhydryl (6R)-7-[acetyl(thiophen-2-yl)amino]-8-oxo-3-phenylsulfanylcarbonyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 88843515
benzhydryl (6R)-7-[acetyl(thiophen-2-yl)amino]-3-[[(2-ethoxy-2-oxoethyl)hydrazinylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 70617230
benzhydryl (6R)-7-(N-acetylanilino)-3-(2-methylprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 67833347
benzhydryl (2R,6R,7R)-7-[acetyl(thiophen-2-yl)amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 152767636
benzhydryl (6R)-7-(N-acetylanilino)-8-oxo-3-(3,3,3-trifluoroprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 70350920
benzhydryl (6R)-3-carbonochloridoyl-7-(4-chloro-N-ethanethioylanilino)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 88819023
(6R)-7-[acetyl(thiophen-2-yl)amino]-3-[[(2-ethoxy-2-oxoethyl)hydrazinylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70617202
benzhydryl 7-[acetyl(thiophen-2-yl)amino]-3-(2-methylsulfanyl-1,3-thiazol-5-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70485941
(6R)-7-(N-acetyl-3-chloroanilino)-3-(1-acetyloxy-2-methylpropyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70635825
(6R)-7-[acetyl(thiophen-2-yl)amino]-3-[[5-(2-carboxyethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70616468
(6R)-7-[acetyl(thiophen-2-yl)amino]-3-[(4-methoxyphenyl)methoxycarbonylcarbamoyloxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70568123

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R)-7-[acetyl(thiophen-2-yl)amino]-3-(1-hydroxyethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
The IUPAC name of benzhydryl (6R)-7-[acetyl(thiophen-2-yl)amino]-3-(1-hydroxyethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (CID 70617444) is benzhydryl (6R)-7-[acetyl(thiophen-2-yl)amino]-3-(1-hydroxyethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.
What is the SMILES notation for benzhydryl (6R)-7-[acetyl(thiophen-2-yl)amino]-3-(1-hydroxyethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
The canonical SMILES for benzhydryl (6R)-7-[acetyl(thiophen-2-yl)amino]-3-(1-hydroxyethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is CC(=O)N(c1cccs1)C1C(=O)N2CC(C(=O)OC(c3ccccc3)c3ccccc3)(C(C)O)CS[C@H]12.
What is the InChIKey of benzhydryl (6R)-7-[acetyl(thiophen-2-yl)amino]-3-(1-hydroxyethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
The InChIKey is MAXPFDRKMKKJLR-PMKHWGGZSA-N. The full InChI is InChI=1S/C28H28N2O5S2/c1-18(31)28(27(34)35-24(20-10-5-3-6-11-20)21-12-7-4-8-13-21)16-29-25(33)23(26(29)37-17-28)30(19(2)32)22-14-9-15-36-22/h3-15,18,23-24,26,31H,16-17H2,1-2H3/t18?,23?,26-,28?/m1/s1.
What are the key properties of benzhydryl (6R)-7-[acetyl(thiophen-2-yl)amino]-3-(1-hydroxyethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
benzhydryl (6R)-7-[acetyl(thiophen-2-yl)amino]-3-(1-hydroxyethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 536.68 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (6R)-7-[acetyl(thiophen-2-yl)amino]-3-(1-hydroxyethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 70617444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).