CID 45275946

C19H22NO4S — CID 45275946

IUPAC—
SMILESC=CCOC(=O)C1=C(CCC[C]2[CH][CH][CH][CH]2)S[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12
InChIInChI=1S/C19H22NO4S/c1-3-11-24-19(23)16-14(10-6-9-13-7-4-5-8-13)25-18-15(12(2)21)17(22)20(16)18/h3-5,7-8,12,15,18,21H,1,6,9-11H2,2H3/t12-,15+,18-/m1/s1
InChIKeyNYKRRIPFSGNDKK-HNJNHCNJSA-N
MW360.46 g/mol
LogP2.41
Rot. Bonds8

About CID 45275946

CID 45275946 (PubChem CID 45275946) has the molecular formula C19H22NO4S and a molecular weight of 360.46 g/mol.

Molecular Properties

Compound NameCID 45275946
PubChem CID45275946
Molecular FormulaC19H22NO4S
Molecular Weight360.46 g/mol
Exact Mass360.13
IUPAC Name—
SMILESC=CCOC(=O)C1=C(CCC[C]2[CH][CH][CH][CH]2)S[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12
InChIInChI=1S/C19H22NO4S/c1-3-11-24-19(23)16-14(10-6-9-13-7-4-5-8-13)25-18-15(12(2)21)17(22)20(16)18/h3-5,7-8,12,15,18,21H,1,6,9-11H2,2H3/t12-,15+,18-/m1/s1
InChIKeyNYKRRIPFSGNDKK-HNJNHCNJSA-N
XLogP2.41
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 45278397
CID 45278232
CID 45278232
prop-2-enyl (5R,6R)-6-[(1S)-1-hydroxyethyl]-3-(methoxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 14373937
CID 45278229
CID 45278229
prop-2-enyl (5S,6R)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-propylsulfinyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 153319325
prop-2-enyl (5R,6R)-3-ethylsulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70431260
prop-2-enyl (5R,6R)-3-ethylsulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 13120877
CID 45278228
CID 45278228
prop-2-enyl (5R,6R)-3-benzylsulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70430704
acetyloxymethyl 3-(carbamoyloxymethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 45357490
(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(3-pyridin-1-ium-1-ylpropyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70394610
prop-2-enyl (6S)-6-[(1R)-1-hydroxyethyl]-3-[[3-hydroxy-2-[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 155748964

Frequently Asked Questions

What is the IUPAC name of CID 45275946?
The IUPAC name of CID 45275946 (CID 45275946) is not available.
What is the SMILES notation for CID 45275946?
The canonical SMILES for CID 45275946 is C=CCOC(=O)C1=C(CCC[C]2[CH][CH][CH][CH]2)S[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12.
What is the InChIKey of CID 45275946?
The InChIKey is NYKRRIPFSGNDKK-HNJNHCNJSA-N. The full InChI is InChI=1S/C19H22NO4S/c1-3-11-24-19(23)16-14(10-6-9-13-7-4-5-8-13)25-18-15(12(2)21)17(22)20(16)18/h3-5,7-8,12,15,18,21H,1,6,9-11H2,2H3/t12-,15+,18-/m1/s1.
What are the key properties of CID 45275946?
CID 45275946 has a molecular weight of 360.46 g/mol, XLogP of 2.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 45275946 is sourced from PubChem (CID 45275946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).