(5R,6S)-3-[5-[(carbamoylamino)methyl]thiophen-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C15H17N3O5S — CID 58844296

IUPAC(5R,6S)-3-[5-[(carbamoylamino)methyl]thiophen-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3csc(CNC(N)=O)c3)C[C@H]12
InChIInChI=1S/C15H17N3O5S/c1-6(19)11-10-3-9(12(14(21)22)18(10)13(11)20)7-2-8(24-5-7)4-17-15(16)23/h2,5-6,10-11,19H,3-4H2,1H3,(H,21,22)(H3,16,17,23)/t6-,10-,11-/m1/s1
InChIKeyQILWMMQTCYYHFJ-DIMCTHFVSA-N
MW351.38 g/mol
LogP0.32
Rot. Bonds5

About (5R,6S)-3-[5-[(carbamoylamino)methyl]thiophen-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6S)-3-[5-[(carbamoylamino)methyl]thiophen-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 58844296) has the molecular formula C15H17N3O5S and a molecular weight of 351.38 g/mol. Its IUPAC name is (5R,6S)-3-[5-[(carbamoylamino)methyl]thiophen-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6S)-3-[5-[(carbamoylamino)methyl]thiophen-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID58844296
Molecular FormulaC15H17N3O5S
Molecular Weight351.38 g/mol
Exact Mass351.09
IUPAC Name(5R,6S)-3-[5-[(carbamoylamino)methyl]thiophen-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3csc(CNC(N)=O)c3)C[C@H]12
InChIInChI=1S/C15H17N3O5S/c1-6(19)11-10-3-9(12(14(21)22)18(10)13(11)20)7-2-8(24-5-7)4-17-15(16)23/h2,5-6,10-11,19H,3-4H2,1H3,(H,21,22)(H3,16,17,23)/t6-,10-,11-/m1/s1
InChIKeyQILWMMQTCYYHFJ-DIMCTHFVSA-N
XLogP0.32
TPSA132.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 50.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (5R,6S)-3-[5-[(carbamoylamino)methyl]thiophen-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-3-[5-[(carbamoylamino)methyl]thiophen-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6S)-3-[5-[(carbamoylamino)methyl]thiophen-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 58844296) is (5R,6S)-3-[5-[(carbamoylamino)methyl]thiophen-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6S)-3-[5-[(carbamoylamino)methyl]thiophen-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6S)-3-[5-[(carbamoylamino)methyl]thiophen-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3csc(CNC(N)=O)c3)C[C@H]12.
What is the InChIKey of (5R,6S)-3-[5-[(carbamoylamino)methyl]thiophen-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is QILWMMQTCYYHFJ-DIMCTHFVSA-N. The full InChI is InChI=1S/C15H17N3O5S/c1-6(19)11-10-3-9(12(14(21)22)18(10)13(11)20)7-2-8(24-5-7)4-17-15(16)23/h2,5-6,10-11,19H,3-4H2,1H3,(H,21,22)(H3,16,17,23)/t6-,10-,11-/m1/s1.
What are the key properties of (5R,6S)-3-[5-[(carbamoylamino)methyl]thiophen-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6S)-3-[5-[(carbamoylamino)methyl]thiophen-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 351.38 g/mol, XLogP of 0.32, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-3-[5-[(carbamoylamino)methyl]thiophen-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 58844296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).