methyl 2-[acetyl-[(6R,7S)-3-(acetyloxymethyl)-2-methyl-8-oxo-7-thiophen-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl]amino]-5-sulfanylidenepentanoate

C22H26N2O6S3 — CID 57027635

IUPACmethyl 2-[acetyl-[(6R,7S)-3-(acetyloxymethyl)-2-methyl-8-oxo-7-thiophen-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl]amino]-5-sulfanylidenepentanoate
SMILESCOC(=O)C(CCC=S)N(C(C)=O)C1S[C@@H]2[C@H](c3cccs3)C(=O)N2C(C)=C1COC(C)=O
InChIInChI=1S/C22H26N2O6S3/c1-12-15(11-30-14(3)26)20(24(13(2)25)16(7-5-9-31)22(28)29-4)33-21-18(19(27)23(12)21)17-8-6-10-32-17/h6,8-10,16,18,20-21H,5,7,11H2,1-4H3/t16?,18-,20?,21-/m1/s1
InChIKeyJLNGAQQOHHXHIA-DQRQAYMUSA-N
MW510.66 g/mol
LogP3.08
Rot. Bonds9

About methyl 2-[acetyl-[(6R,7S)-3-(acetyloxymethyl)-2-methyl-8-oxo-7-thiophen-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl]amino]-5-sulfanylidenepentanoate

methyl 2-[acetyl-[(6R,7S)-3-(acetyloxymethyl)-2-methyl-8-oxo-7-thiophen-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl]amino]-5-sulfanylidenepentanoate (PubChem CID 57027635) has the molecular formula C22H26N2O6S3 and a molecular weight of 510.66 g/mol. Its IUPAC name is methyl 2-[acetyl-[(6R,7S)-3-(acetyloxymethyl)-2-methyl-8-oxo-7-thiophen-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl]amino]-5-sulfanylidenepentanoate.

Molecular Properties

Compound Namemethyl 2-[acetyl-[(6R,7S)-3-(acetyloxymethyl)-2-methyl-8-oxo-7-thiophen-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl]amino]-5-sulfanylidenepentanoate
PubChem CID57027635
Molecular FormulaC22H26N2O6S3
Molecular Weight510.66 g/mol
Exact Mass510.10
IUPAC Namemethyl 2-[acetyl-[(6R,7S)-3-(acetyloxymethyl)-2-methyl-8-oxo-7-thiophen-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl]amino]-5-sulfanylidenepentanoate
SMILESCOC(=O)C(CCC=S)N(C(C)=O)C1S[C@@H]2[C@H](c3cccs3)C(=O)N2C(C)=C1COC(C)=O
InChIInChI=1S/C22H26N2O6S3/c1-12-15(11-30-14(3)26)20(24(13(2)25)16(7-5-9-31)22(28)29-4)33-21-18(19(27)23(12)21)17-8-6-10-32-17/h6,8-10,16,18,20-21H,5,7,11H2,1-4H3/t16?,18-,20?,21-/m1/s1
InChIKeyJLNGAQQOHHXHIA-DQRQAYMUSA-N
XLogP3.08
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.66
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl 2-[acetyl-[(6R,7S)-3-(acetyloxymethyl)-2-methyl-8-oxo-7-thiophen-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl]amino]-5-sulfanylidenepentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[acetyl-[(6R,7S)-3-(acetyloxymethyl)-2-methyl-8-oxo-7-thiophen-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl]amino]-5-sulfanylidenepentanoate?
The IUPAC name of methyl 2-[acetyl-[(6R,7S)-3-(acetyloxymethyl)-2-methyl-8-oxo-7-thiophen-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl]amino]-5-sulfanylidenepentanoate (CID 57027635) is methyl 2-[acetyl-[(6R,7S)-3-(acetyloxymethyl)-2-methyl-8-oxo-7-thiophen-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl]amino]-5-sulfanylidenepentanoate.
What is the SMILES notation for methyl 2-[acetyl-[(6R,7S)-3-(acetyloxymethyl)-2-methyl-8-oxo-7-thiophen-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl]amino]-5-sulfanylidenepentanoate?
The canonical SMILES for methyl 2-[acetyl-[(6R,7S)-3-(acetyloxymethyl)-2-methyl-8-oxo-7-thiophen-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl]amino]-5-sulfanylidenepentanoate is COC(=O)C(CCC=S)N(C(C)=O)C1S[C@@H]2[C@H](c3cccs3)C(=O)N2C(C)=C1COC(C)=O.
What is the InChIKey of methyl 2-[acetyl-[(6R,7S)-3-(acetyloxymethyl)-2-methyl-8-oxo-7-thiophen-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl]amino]-5-sulfanylidenepentanoate?
The InChIKey is JLNGAQQOHHXHIA-DQRQAYMUSA-N. The full InChI is InChI=1S/C22H26N2O6S3/c1-12-15(11-30-14(3)26)20(24(13(2)25)16(7-5-9-31)22(28)29-4)33-21-18(19(27)23(12)21)17-8-6-10-32-17/h6,8-10,16,18,20-21H,5,7,11H2,1-4H3/t16?,18-,20?,21-/m1/s1.
What are the key properties of methyl 2-[acetyl-[(6R,7S)-3-(acetyloxymethyl)-2-methyl-8-oxo-7-thiophen-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl]amino]-5-sulfanylidenepentanoate?
methyl 2-[acetyl-[(6R,7S)-3-(acetyloxymethyl)-2-methyl-8-oxo-7-thiophen-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl]amino]-5-sulfanylidenepentanoate has a molecular weight of 510.66 g/mol, XLogP of 3.08, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[acetyl-[(6R,7S)-3-(acetyloxymethyl)-2-methyl-8-oxo-7-thiophen-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl]amino]-5-sulfanylidenepentanoate is sourced from PubChem (CID 57027635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).