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Cephalexin

C16H17N3O4S — CID 27447

💊View drug profile → cefalexin

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1
InChIInChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1
InChIKeyZAIPMKNFIOOWCQ-UEKVPHQBSA-N
MW347.40 g/mol
LogP0.44
Rot. Bonds4

About Cephalexin

Cephalexin (PubChem CID 27447) has the molecular formula C16H17N3O4S and a molecular weight of 347.40 g/mol. Its IUPAC name is (6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound NameCephalexin
PubChem CID27447
Molecular FormulaC16H17N3O4S
Molecular Weight347.40 g/mol
Exact Mass347.09
IUPAC Name(6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1
InChIInChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1
InChIKeyZAIPMKNFIOOWCQ-UEKVPHQBSA-N
XLogP0.44
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

Ampicillin
CID 6249
Penicillin G
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Penicillins
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Cephaloglycin
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Loracarbef
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Ampicillin Trihydrate
CID 23565
Ampicillin Sodium
CID 23663979
Loracarbef monohydrate
CID 5284584
Metampicillin
CID 6713928

Frequently Asked Questions

What is the IUPAC name of Cephalexin?
The IUPAC name of Cephalexin (CID 27447) is (6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for Cephalexin?
The canonical SMILES for Cephalexin is CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1.
What is the InChIKey of Cephalexin?
The InChIKey is ZAIPMKNFIOOWCQ-UEKVPHQBSA-N. The full InChI is InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1.
What are the key properties of Cephalexin?
Cephalexin has a molecular weight of 347.40 g/mol, XLogP of 0.44, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Cephalexin is sourced from PubChem (CID 27447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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