(6R)-7-[acetyl(thiophen-2-yl)amino]-3-[1-[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]prop-1-enyl]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C28H23Cl3N2O8S2 — CID 70125697

IUPAC(6R)-7-[acetyl(thiophen-2-yl)amino]-3-[1-[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]prop-1-enyl]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESCC=C(Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl)C1(C(=O)O)CN2C(=O)C(N(C(C)=O)c3cccs3)[C@H]2S(=O)(=O)C1
InChIInChI=1S/C28H23Cl3N2O8S2/c1-3-22(41-21-12-17(30)7-9-20(21)40-19-8-6-16(29)11-18(19)31)28(27(36)37)13-32-25(35)24(26(32)43(38,39)14-28)33(15(2)34)23-5-4-10-42-23/h3-12,24,26H,13-14H2,1-2H3,(H,36,37)/t24?,26-,28?/m1/s1
InChIKeyTVQIUAOEPAHFKB-ZXZCYCBTSA-N
MW685.99 g/mol
LogP5.87
Rot. Bonds8

About (6R)-7-[acetyl(thiophen-2-yl)amino]-3-[1-[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]prop-1-enyl]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-[acetyl(thiophen-2-yl)amino]-3-[1-[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]prop-1-enyl]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 70125697) has the molecular formula C28H23Cl3N2O8S2 and a molecular weight of 685.99 g/mol. Its IUPAC name is (6R)-7-[acetyl(thiophen-2-yl)amino]-3-[1-[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]prop-1-enyl]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

Compound Name(6R)-7-[acetyl(thiophen-2-yl)amino]-3-[1-[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]prop-1-enyl]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
PubChem CID70125697
Molecular FormulaC28H23Cl3N2O8S2
Molecular Weight685.99 g/mol
Exact Mass684.00
IUPAC Name(6R)-7-[acetyl(thiophen-2-yl)amino]-3-[1-[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]prop-1-enyl]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESCC=C(Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl)C1(C(=O)O)CN2C(=O)C(N(C(C)=O)c3cccs3)[C@H]2S(=O)(=O)C1
InChIInChI=1S/C28H23Cl3N2O8S2/c1-3-22(41-21-12-17(30)7-9-20(21)40-19-8-6-16(29)11-18(19)31)28(27(36)37)13-32-25(35)24(26(32)43(38,39)14-28)33(15(2)34)23-5-4-10-42-23/h3-12,24,26H,13-14H2,1-2H3,(H,36,37)/t24?,26-,28?/m1/s1
InChIKeyTVQIUAOEPAHFKB-ZXZCYCBTSA-N
XLogP5.87
TPSA130.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.99
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze (6R)-7-[acetyl(thiophen-2-yl)amino]-3-[1-[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]prop-1-enyl]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R)-7-[acetyl(thiophen-2-yl)amino]-3-[1-[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]prop-1-enyl]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The IUPAC name of (6R)-7-[acetyl(thiophen-2-yl)amino]-3-[1-[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]prop-1-enyl]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 70125697) is (6R)-7-[acetyl(thiophen-2-yl)amino]-3-[1-[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]prop-1-enyl]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.
What is the SMILES notation for (6R)-7-[acetyl(thiophen-2-yl)amino]-3-[1-[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]prop-1-enyl]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The canonical SMILES for (6R)-7-[acetyl(thiophen-2-yl)amino]-3-[1-[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]prop-1-enyl]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is CC=C(Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl)C1(C(=O)O)CN2C(=O)C(N(C(C)=O)c3cccs3)[C@H]2S(=O)(=O)C1.
What is the InChIKey of (6R)-7-[acetyl(thiophen-2-yl)amino]-3-[1-[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]prop-1-enyl]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The InChIKey is TVQIUAOEPAHFKB-ZXZCYCBTSA-N. The full InChI is InChI=1S/C28H23Cl3N2O8S2/c1-3-22(41-21-12-17(30)7-9-20(21)40-19-8-6-16(29)11-18(19)31)28(27(36)37)13-32-25(35)24(26(32)43(38,39)14-28)33(15(2)34)23-5-4-10-42-23/h3-12,24,26H,13-14H2,1-2H3,(H,36,37)/t24?,26-,28?/m1/s1.
What are the key properties of (6R)-7-[acetyl(thiophen-2-yl)amino]-3-[1-[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]prop-1-enyl]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
(6R)-7-[acetyl(thiophen-2-yl)amino]-3-[1-[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]prop-1-enyl]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 685.99 g/mol, XLogP of 5.87, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-[acetyl(thiophen-2-yl)amino]-3-[1-[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]prop-1-enyl]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 70125697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).