(7R)-3-[(E)-3-[4-chloro-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)phenoxy]prop-1-enyl]-8-oxo-7-[[2-(2-propoxyethoxy)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid

C31H30Cl2N4O8S — CID 162271868

IUPAC(7R)-3-[(E)-3-[4-chloro-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)phenoxy]prop-1-enyl]-8-oxo-7-[[2-(2-propoxyethoxy)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid
SMILESCCCOCCOCC(=O)N[C@@H]1C(=O)N2C(C(=O)O)C(/C=C/COc3ccc(Cl)cc3-c3nc4ccc(Cl)cc4c(=O)[nH]3)=CSC12
InChIInChI=1S/C31H30Cl2N4O8S/c1-2-9-43-11-12-44-15-24(38)35-25-29(40)37-26(31(41)42)17(16-46-30(25)37)4-3-10-45-23-8-6-19(33)14-21(23)27-34-22-7-5-18(32)13-20(22)28(39)36-27/h3-8,13-14,16,25-26,30H,2,9-12,15H2,1H3,(H,35,38)(H,41,42)(H,34,36,39)/b4-3+/t25-,26?,30?/m1/s1
InChIKeyFCXLAVIALLHBRI-BWWROOKHSA-N
MW689.57 g/mol
LogP4.01
Rot. Bonds14

About (7R)-3-[(E)-3-[4-chloro-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)phenoxy]prop-1-enyl]-8-oxo-7-[[2-(2-propoxyethoxy)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid

(7R)-3-[(E)-3-[4-chloro-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)phenoxy]prop-1-enyl]-8-oxo-7-[[2-(2-propoxyethoxy)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid (PubChem CID 162271868) has the molecular formula C31H30Cl2N4O8S and a molecular weight of 689.57 g/mol. Its IUPAC name is (7R)-3-[(E)-3-[4-chloro-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)phenoxy]prop-1-enyl]-8-oxo-7-[[2-(2-propoxyethoxy)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid.

Molecular Properties

Compound Name(7R)-3-[(E)-3-[4-chloro-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)phenoxy]prop-1-enyl]-8-oxo-7-[[2-(2-propoxyethoxy)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid
PubChem CID162271868
Molecular FormulaC31H30Cl2N4O8S
Molecular Weight689.57 g/mol
Exact Mass688.12
IUPAC Name(7R)-3-[(E)-3-[4-chloro-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)phenoxy]prop-1-enyl]-8-oxo-7-[[2-(2-propoxyethoxy)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid
SMILESCCCOCCOCC(=O)N[C@@H]1C(=O)N2C(C(=O)O)C(/C=C/COc3ccc(Cl)cc3-c3nc4ccc(Cl)cc4c(=O)[nH]3)=CSC12
InChIInChI=1S/C31H30Cl2N4O8S/c1-2-9-43-11-12-44-15-24(38)35-25-29(40)37-26(31(41)42)17(16-46-30(25)37)4-3-10-45-23-8-6-19(33)14-21(23)27-34-22-7-5-18(32)13-20(22)28(39)36-27/h3-8,13-14,16,25-26,30H,2,9-12,15H2,1H3,(H,35,38)(H,41,42)(H,34,36,39)/b4-3+/t25-,26?,30?/m1/s1
InChIKeyFCXLAVIALLHBRI-BWWROOKHSA-N
XLogP4.01
TPSA160.15 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500689.57
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (7R)-3-[(E)-3-[4-chloro-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)phenoxy]prop-1-enyl]-8-oxo-7-[[2-(2-propoxyethoxy)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R)-3-[(E)-3-[4-chloro-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)phenoxy]prop-1-enyl]-8-oxo-7-[[2-(2-propoxyethoxy)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid?
The IUPAC name of (7R)-3-[(E)-3-[4-chloro-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)phenoxy]prop-1-enyl]-8-oxo-7-[[2-(2-propoxyethoxy)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid (CID 162271868) is (7R)-3-[(E)-3-[4-chloro-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)phenoxy]prop-1-enyl]-8-oxo-7-[[2-(2-propoxyethoxy)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid.
What is the SMILES notation for (7R)-3-[(E)-3-[4-chloro-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)phenoxy]prop-1-enyl]-8-oxo-7-[[2-(2-propoxyethoxy)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid?
The canonical SMILES for (7R)-3-[(E)-3-[4-chloro-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)phenoxy]prop-1-enyl]-8-oxo-7-[[2-(2-propoxyethoxy)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid is CCCOCCOCC(=O)N[C@@H]1C(=O)N2C(C(=O)O)C(/C=C/COc3ccc(Cl)cc3-c3nc4ccc(Cl)cc4c(=O)[nH]3)=CSC12.
What is the InChIKey of (7R)-3-[(E)-3-[4-chloro-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)phenoxy]prop-1-enyl]-8-oxo-7-[[2-(2-propoxyethoxy)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid?
The InChIKey is FCXLAVIALLHBRI-BWWROOKHSA-N. The full InChI is InChI=1S/C31H30Cl2N4O8S/c1-2-9-43-11-12-44-15-24(38)35-25-29(40)37-26(31(41)42)17(16-46-30(25)37)4-3-10-45-23-8-6-19(33)14-21(23)27-34-22-7-5-18(32)13-20(22)28(39)36-27/h3-8,13-14,16,25-26,30H,2,9-12,15H2,1H3,(H,35,38)(H,41,42)(H,34,36,39)/b4-3+/t25-,26?,30?/m1/s1.
What are the key properties of (7R)-3-[(E)-3-[4-chloro-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)phenoxy]prop-1-enyl]-8-oxo-7-[[2-(2-propoxyethoxy)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid?
(7R)-3-[(E)-3-[4-chloro-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)phenoxy]prop-1-enyl]-8-oxo-7-[[2-(2-propoxyethoxy)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid has a molecular weight of 689.57 g/mol, XLogP of 4.01, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-3-[(E)-3-[4-chloro-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)phenoxy]prop-1-enyl]-8-oxo-7-[[2-(2-propoxyethoxy)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid is sourced from PubChem (CID 162271868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).