(6R)-7-[acetyl(thiophen-2-yl)amino]-3-(1-hydroxyethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylic acid

C15H16N2O5S2 — CID 70635301

IUPAC(6R)-7-[acetyl(thiophen-2-yl)amino]-3-(1-hydroxyethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylic acid
SMILESCC(=O)N(c1cccs1)C1C(=O)N2C=C(C(C)O)C(C(=O)O)S[C@H]12
InChIInChI=1S/C15H16N2O5S2/c1-7(18)9-6-16-13(20)11(14(16)24-12(9)15(21)22)17(8(2)19)10-4-3-5-23-10/h3-7,11-12,14,18H,1-2H3,(H,21,22)/t7?,11?,12?,14-/m1/s1
InChIKeyFPOIUDLLNJITML-QCGZFMOUSA-N
MW368.44 g/mol
LogP1.10
Rot. Bonds4

About (6R)-7-[acetyl(thiophen-2-yl)amino]-3-(1-hydroxyethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylic acid

(6R)-7-[acetyl(thiophen-2-yl)amino]-3-(1-hydroxyethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylic acid (PubChem CID 70635301) has the molecular formula C15H16N2O5S2 and a molecular weight of 368.44 g/mol. Its IUPAC name is (6R)-7-[acetyl(thiophen-2-yl)amino]-3-(1-hydroxyethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylic acid.

Molecular Properties

Compound Name(6R)-7-[acetyl(thiophen-2-yl)amino]-3-(1-hydroxyethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylic acid
PubChem CID70635301
Molecular FormulaC15H16N2O5S2
Molecular Weight368.44 g/mol
Exact Mass368.05
IUPAC Name(6R)-7-[acetyl(thiophen-2-yl)amino]-3-(1-hydroxyethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylic acid
SMILESCC(=O)N(c1cccs1)C1C(=O)N2C=C(C(C)O)C(C(=O)O)S[C@H]12
InChIInChI=1S/C15H16N2O5S2/c1-7(18)9-6-16-13(20)11(14(16)24-12(9)15(21)22)17(8(2)19)10-4-3-5-23-10/h3-7,11-12,14,18H,1-2H3,(H,21,22)/t7?,11?,12?,14-/m1/s1
InChIKeyFPOIUDLLNJITML-QCGZFMOUSA-N
XLogP1.10
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (6R)-7-[acetyl(thiophen-2-yl)amino]-3-(1-hydroxyethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylic acid with MolForge

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Related Compounds

benzhydryl (6R)-7-[acetyl(1,3-thiazol-2-yl)amino]-3-(1-hydroxyethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate
CID 70636289
(2R,6R,7R)-7-[acetyl(thiophen-2-yl)amino]-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid
CID 22841349
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
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
3-(2-acetamido-1,3-thiazol-5-yl)-7-[acetyl(thiophen-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88702445
2-O-benzhydryl 3-O-ethyl (6R,7S)-7-[acetyl(thiophen-2-yl)amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate
CID 70375415
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
2-[(4S)-4-[acetyl(thiophen-2-yl)amino]-3-oxo-1,2-oxazolidin-2-yl]-4-methoxy-5-oxooxolane-2-carboxylic acid
CID 67902398
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
(2S)-2-[acetyl(thiophen-2-yl)amino]-3-methylbutanoic acid
CID 154125284
(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

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[acetyl(thiophen-2-yl)amino]-3-(1-hydroxyethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylic acid?
The IUPAC name of (6R)-7-[acetyl(thiophen-2-yl)amino]-3-(1-hydroxyethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylic acid (CID 70635301) is (6R)-7-[acetyl(thiophen-2-yl)amino]-3-(1-hydroxyethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylic acid.
What is the SMILES notation for (6R)-7-[acetyl(thiophen-2-yl)amino]-3-(1-hydroxyethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylic acid?
The canonical SMILES for (6R)-7-[acetyl(thiophen-2-yl)amino]-3-(1-hydroxyethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylic acid is CC(=O)N(c1cccs1)C1C(=O)N2C=C(C(C)O)C(C(=O)O)S[C@H]12.
What is the InChIKey of (6R)-7-[acetyl(thiophen-2-yl)amino]-3-(1-hydroxyethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylic acid?
The InChIKey is FPOIUDLLNJITML-QCGZFMOUSA-N. The full InChI is InChI=1S/C15H16N2O5S2/c1-7(18)9-6-16-13(20)11(14(16)24-12(9)15(21)22)17(8(2)19)10-4-3-5-23-10/h3-7,11-12,14,18H,1-2H3,(H,21,22)/t7?,11?,12?,14-/m1/s1.
What are the key properties of (6R)-7-[acetyl(thiophen-2-yl)amino]-3-(1-hydroxyethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylic acid?
(6R)-7-[acetyl(thiophen-2-yl)amino]-3-(1-hydroxyethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylic acid has a molecular weight of 368.44 g/mol, XLogP of 1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-[acetyl(thiophen-2-yl)amino]-3-(1-hydroxyethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylic acid is sourced from PubChem (CID 70635301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).