(6S)-7-amino-3-[(4-carboxy-2-pyridinyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C14H13N3O5S2 — CID 54080911

IUPAC(6S)-7-amino-3-[(4-carboxy-2-pyridinyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESNC1C(=O)N2C(C(=O)O)=C(CSc3cc(C(=O)O)ccn3)CS[C@@H]12
InChIInChI=1S/C14H13N3O5S2/c15-9-11(18)17-10(14(21)22)7(5-24-12(9)17)4-23-8-3-6(13(19)20)1-2-16-8/h1-3,9,12H,4-5,15H2,(H,19,20)(H,21,22)/t9?,12-/m0/s1
InChIKeyMNAYVMWTRFGMHX-ACGXKRRESA-N
MW367.41 g/mol
LogP0.45
Rot. Bonds5

About (6S)-7-amino-3-[(4-carboxy-2-pyridinyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-amino-3-[(4-carboxy-2-pyridinyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54080911) has the molecular formula C14H13N3O5S2 and a molecular weight of 367.41 g/mol. Its IUPAC name is (6S)-7-amino-3-[(4-carboxy-2-pyridinyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S)-7-amino-3-[(4-carboxy-2-pyridinyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID54080911
Molecular FormulaC14H13N3O5S2
Molecular Weight367.41 g/mol
Exact Mass367.03
IUPAC Name(6S)-7-amino-3-[(4-carboxy-2-pyridinyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESNC1C(=O)N2C(C(=O)O)=C(CSc3cc(C(=O)O)ccn3)CS[C@@H]12
InChIInChI=1S/C14H13N3O5S2/c15-9-11(18)17-10(14(21)22)7(5-24-12(9)17)4-23-8-3-6(13(19)20)1-2-16-8/h1-3,9,12H,4-5,15H2,(H,19,20)(H,21,22)/t9?,12-/m0/s1
InChIKeyMNAYVMWTRFGMHX-ACGXKRRESA-N
XLogP0.45
TPSA133.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (6S)-7-amino-3-[(4-carboxy-2-pyridinyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S)-7-amino-3-[(4-carboxy-2-pyridinyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54080911) is (6S)-7-amino-3-[(4-carboxy-2-pyridinyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S)-7-amino-3-[(4-carboxy-2-pyridinyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S)-7-amino-3-[(4-carboxy-2-pyridinyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is NC1C(=O)N2C(C(=O)O)=C(CSc3cc(C(=O)O)ccn3)CS[C@@H]12.
What is the InChIKey of (6S)-7-amino-3-[(4-carboxy-2-pyridinyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is MNAYVMWTRFGMHX-ACGXKRRESA-N. The full InChI is InChI=1S/C14H13N3O5S2/c15-9-11(18)17-10(14(21)22)7(5-24-12(9)17)4-23-8-3-6(13(19)20)1-2-16-8/h1-3,9,12H,4-5,15H2,(H,19,20)(H,21,22)/t9?,12-/m0/s1.
What are the key properties of (6S)-7-amino-3-[(4-carboxy-2-pyridinyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S)-7-amino-3-[(4-carboxy-2-pyridinyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 367.41 g/mol, XLogP of 0.45, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-7-amino-3-[(4-carboxy-2-pyridinyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54080911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).