6-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C20H23ClN2O4S — CID 53432436

IUPAC6-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)SC2C(NC(=O)C3(c4ccc(Cl)cc4)CCCC3)C(=O)N2C1C(=O)O
InChIInChI=1S/C20H23ClN2O4S/c1-19(2)14(17(25)26)23-15(24)13(16(23)28-19)22-18(27)20(9-3-4-10-20)11-5-7-12(21)8-6-11/h5-8,13-14,16H,3-4,9-10H2,1-2H3,(H,22,27)(H,25,26)
InChIKeyCXQLRTBRFNVWQN-UHFFFAOYSA-N
MW422.93 g/mol
LogP2.78
Rot. Bonds4

About 6-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

6-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 53432436) has the molecular formula C20H23ClN2O4S and a molecular weight of 422.93 g/mol. Its IUPAC name is 6-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name6-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID53432436
Molecular FormulaC20H23ClN2O4S
Molecular Weight422.93 g/mol
Exact Mass422.11
IUPAC Name6-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)SC2C(NC(=O)C3(c4ccc(Cl)cc4)CCCC3)C(=O)N2C1C(=O)O
InChIInChI=1S/C20H23ClN2O4S/c1-19(2)14(17(25)26)23-15(24)13(16(23)28-19)22-18(27)20(9-3-4-10-20)11-5-7-12(21)8-6-11/h5-8,13-14,16H,3-4,9-10H2,1-2H3,(H,22,27)(H,25,26)
InChIKeyCXQLRTBRFNVWQN-UHFFFAOYSA-N
XLogP2.78
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.93
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of 6-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 53432436) is 6-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for 6-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for 6-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)SC2C(NC(=O)C3(c4ccc(Cl)cc4)CCCC3)C(=O)N2C1C(=O)O.
What is the InChIKey of 6-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is CXQLRTBRFNVWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O4S/c1-19(2)14(17(25)26)23-15(24)13(16(23)28-19)22-18(27)20(9-3-4-10-20)11-5-7-12(21)8-6-11/h5-8,13-14,16H,3-4,9-10H2,1-2H3,(H,22,27)(H,25,26).
What are the key properties of 6-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
6-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 422.93 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 53432436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).