2-methylprop-2-enyl (5R,6S)-6-(2-hydroxyethyl)-7-oxo-3-[(1R,3S)-1-oxothiolan-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C16H21NO5S3 — CID 67713471

IUPAC2-methylprop-2-enyl (5R,6S)-6-(2-hydroxyethyl)-7-oxo-3-[(1R,3S)-1-oxothiolan-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC=C(C)COC(=O)C1=C(S[C@H]2CC[S@@](=O)C2)S[C@@H]2[C@@H](CCO)C(=O)N12
InChIInChI=1S/C16H21NO5S3/c1-9(2)7-22-15(20)12-16(23-10-4-6-25(21)8-10)24-14-11(3-5-18)13(19)17(12)14/h10-11,14,18H,1,3-8H2,2H3/t10-,11-,14+,25+/m0/s1
InChIKeyBVRVAPKOJGYNAT-QPPIBSCHSA-N
MW403.55 g/mol
LogP1.44
Rot. Bonds7

About 2-methylprop-2-enyl (5R,6S)-6-(2-hydroxyethyl)-7-oxo-3-[(1R,3S)-1-oxothiolan-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

2-methylprop-2-enyl (5R,6S)-6-(2-hydroxyethyl)-7-oxo-3-[(1R,3S)-1-oxothiolan-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 67713471) has the molecular formula C16H21NO5S3 and a molecular weight of 403.55 g/mol. Its IUPAC name is 2-methylprop-2-enyl (5R,6S)-6-(2-hydroxyethyl)-7-oxo-3-[(1R,3S)-1-oxothiolan-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name2-methylprop-2-enyl (5R,6S)-6-(2-hydroxyethyl)-7-oxo-3-[(1R,3S)-1-oxothiolan-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID67713471
Molecular FormulaC16H21NO5S3
Molecular Weight403.55 g/mol
Exact Mass403.06
IUPAC Name2-methylprop-2-enyl (5R,6S)-6-(2-hydroxyethyl)-7-oxo-3-[(1R,3S)-1-oxothiolan-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC=C(C)COC(=O)C1=C(S[C@H]2CC[S@@](=O)C2)S[C@@H]2[C@@H](CCO)C(=O)N12
InChIInChI=1S/C16H21NO5S3/c1-9(2)7-22-15(20)12-16(23-10-4-6-25(21)8-10)24-14-11(3-5-18)13(19)17(12)14/h10-11,14,18H,1,3-8H2,2H3/t10-,11-,14+,25+/m0/s1
InChIKeyBVRVAPKOJGYNAT-QPPIBSCHSA-N
XLogP1.44
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enyl (5R,6S)-6-(2-hydroxyethyl)-7-oxo-3-[(1R,3S)-1-oxothiolan-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of 2-methylprop-2-enyl (5R,6S)-6-(2-hydroxyethyl)-7-oxo-3-[(1R,3S)-1-oxothiolan-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 67713471) is 2-methylprop-2-enyl (5R,6S)-6-(2-hydroxyethyl)-7-oxo-3-[(1R,3S)-1-oxothiolan-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for 2-methylprop-2-enyl (5R,6S)-6-(2-hydroxyethyl)-7-oxo-3-[(1R,3S)-1-oxothiolan-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for 2-methylprop-2-enyl (5R,6S)-6-(2-hydroxyethyl)-7-oxo-3-[(1R,3S)-1-oxothiolan-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C=C(C)COC(=O)C1=C(S[C@H]2CC[S@@](=O)C2)S[C@@H]2[C@@H](CCO)C(=O)N12.
What is the InChIKey of 2-methylprop-2-enyl (5R,6S)-6-(2-hydroxyethyl)-7-oxo-3-[(1R,3S)-1-oxothiolan-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is BVRVAPKOJGYNAT-QPPIBSCHSA-N. The full InChI is InChI=1S/C16H21NO5S3/c1-9(2)7-22-15(20)12-16(23-10-4-6-25(21)8-10)24-14-11(3-5-18)13(19)17(12)14/h10-11,14,18H,1,3-8H2,2H3/t10-,11-,14+,25+/m0/s1.
What are the key properties of 2-methylprop-2-enyl (5R,6S)-6-(2-hydroxyethyl)-7-oxo-3-[(1R,3S)-1-oxothiolan-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
2-methylprop-2-enyl (5R,6S)-6-(2-hydroxyethyl)-7-oxo-3-[(1R,3S)-1-oxothiolan-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 403.55 g/mol, XLogP of 1.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enyl (5R,6S)-6-(2-hydroxyethyl)-7-oxo-3-[(1R,3S)-1-oxothiolan-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 67713471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).