(6R,7S)-4-[(3,4-dichlorophenyl)methyl]-7-methoxy-5,5,8-trioxo-3-(phenylsulfanylmethyl)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C22H19Cl2NO6S2 — CID 154448084

IUPAC(6R,7S)-4-[(3,4-dichlorophenyl)methyl]-7-methoxy-5,5,8-trioxo-3-(phenylsulfanylmethyl)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCO[C@H]1C(=O)N2C(C(=O)O)=C(CSc3ccccc3)C(Cc3ccc(Cl)c(Cl)c3)S(=O)(=O)[C@H]12
InChIInChI=1S/C22H19Cl2NO6S2/c1-31-19-20(26)25-18(22(27)28)14(11-32-13-5-3-2-4-6-13)17(33(29,30)21(19)25)10-12-7-8-15(23)16(24)9-12/h2-9,17,19,21H,10-11H2,1H3,(H,27,28)/t17?,19-,21+/m0/s1
InChIKeyHKFHARTUDRIIDO-QJUSXVFHSA-N
MW528.44 g/mol
LogP3.65
Rot. Bonds7

About (6R,7S)-4-[(3,4-dichlorophenyl)methyl]-7-methoxy-5,5,8-trioxo-3-(phenylsulfanylmethyl)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7S)-4-[(3,4-dichlorophenyl)methyl]-7-methoxy-5,5,8-trioxo-3-(phenylsulfanylmethyl)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 154448084) has the molecular formula C22H19Cl2NO6S2 and a molecular weight of 528.44 g/mol. Its IUPAC name is (6R,7S)-4-[(3,4-dichlorophenyl)methyl]-7-methoxy-5,5,8-trioxo-3-(phenylsulfanylmethyl)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7S)-4-[(3,4-dichlorophenyl)methyl]-7-methoxy-5,5,8-trioxo-3-(phenylsulfanylmethyl)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID154448084
Molecular FormulaC22H19Cl2NO6S2
Molecular Weight528.44 g/mol
Exact Mass527.00
IUPAC Name(6R,7S)-4-[(3,4-dichlorophenyl)methyl]-7-methoxy-5,5,8-trioxo-3-(phenylsulfanylmethyl)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCO[C@H]1C(=O)N2C(C(=O)O)=C(CSc3ccccc3)C(Cc3ccc(Cl)c(Cl)c3)S(=O)(=O)[C@H]12
InChIInChI=1S/C22H19Cl2NO6S2/c1-31-19-20(26)25-18(22(27)28)14(11-32-13-5-3-2-4-6-13)17(33(29,30)21(19)25)10-12-7-8-15(23)16(24)9-12/h2-9,17,19,21H,10-11H2,1H3,(H,27,28)/t17?,19-,21+/m0/s1
InChIKeyHKFHARTUDRIIDO-QJUSXVFHSA-N
XLogP3.65
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.44
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6R,7S)-4-[(3,4-dichlorophenyl)methyl]-7-methoxy-5,5,8-trioxo-3-(phenylsulfanylmethyl)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,7S)-4-[(3,4-dichlorophenyl)methyl]-7-methoxy-5,5,8-trioxo-3-(phenylsulfanylmethyl)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7S)-4-[(3,4-dichlorophenyl)methyl]-7-methoxy-5,5,8-trioxo-3-(phenylsulfanylmethyl)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 154448084) is (6R,7S)-4-[(3,4-dichlorophenyl)methyl]-7-methoxy-5,5,8-trioxo-3-(phenylsulfanylmethyl)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7S)-4-[(3,4-dichlorophenyl)methyl]-7-methoxy-5,5,8-trioxo-3-(phenylsulfanylmethyl)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7S)-4-[(3,4-dichlorophenyl)methyl]-7-methoxy-5,5,8-trioxo-3-(phenylsulfanylmethyl)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO[C@H]1C(=O)N2C(C(=O)O)=C(CSc3ccccc3)C(Cc3ccc(Cl)c(Cl)c3)S(=O)(=O)[C@H]12.
What is the InChIKey of (6R,7S)-4-[(3,4-dichlorophenyl)methyl]-7-methoxy-5,5,8-trioxo-3-(phenylsulfanylmethyl)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is HKFHARTUDRIIDO-QJUSXVFHSA-N. The full InChI is InChI=1S/C22H19Cl2NO6S2/c1-31-19-20(26)25-18(22(27)28)14(11-32-13-5-3-2-4-6-13)17(33(29,30)21(19)25)10-12-7-8-15(23)16(24)9-12/h2-9,17,19,21H,10-11H2,1H3,(H,27,28)/t17?,19-,21+/m0/s1.
What are the key properties of (6R,7S)-4-[(3,4-dichlorophenyl)methyl]-7-methoxy-5,5,8-trioxo-3-(phenylsulfanylmethyl)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7S)-4-[(3,4-dichlorophenyl)methyl]-7-methoxy-5,5,8-trioxo-3-(phenylsulfanylmethyl)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 528.44 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S)-4-[(3,4-dichlorophenyl)methyl]-7-methoxy-5,5,8-trioxo-3-(phenylsulfanylmethyl)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 154448084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).