3-methyl-2-[1-methyl-7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid

C17H18N2O4S — CID 70609823

IUPAC3-methyl-2-[1-methyl-7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid
SMILESC=C(C)C(C(=O)O)N1C(=O)C2(C)N=C(COc3ccccc3)SC12
InChIInChI=1S/C17H18N2O4S/c1-10(2)13(14(20)21)19-15(22)17(3)16(19)24-12(18-17)9-23-11-7-5-4-6-8-11/h4-8,13,16H,1,9H2,2-3H3,(H,20,21)
InChIKeyRUGUQCQRJQQBFO-UHFFFAOYSA-N
MW346.41 g/mol
LogP2.17
Rot. Bonds6

About 3-methyl-2-[1-methyl-7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid

3-methyl-2-[1-methyl-7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid (PubChem CID 70609823) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is 3-methyl-2-[1-methyl-7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid.

Molecular Properties

Compound Name3-methyl-2-[1-methyl-7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid
PubChem CID70609823
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Name3-methyl-2-[1-methyl-7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid
SMILESC=C(C)C(C(=O)O)N1C(=O)C2(C)N=C(COc3ccccc3)SC12
InChIInChI=1S/C17H18N2O4S/c1-10(2)13(14(20)21)19-15(22)17(3)16(19)24-12(18-17)9-23-11-7-5-4-6-8-11/h4-8,13,16H,1,9H2,2-3H3,(H,20,21)
InChIKeyRUGUQCQRJQQBFO-UHFFFAOYSA-N
XLogP2.17
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-methyl-2-[1-methyl-7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid?
The IUPAC name of 3-methyl-2-[1-methyl-7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid (CID 70609823) is 3-methyl-2-[1-methyl-7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid.
What is the SMILES notation for 3-methyl-2-[1-methyl-7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid?
The canonical SMILES for 3-methyl-2-[1-methyl-7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid is C=C(C)C(C(=O)O)N1C(=O)C2(C)N=C(COc3ccccc3)SC12.
What is the InChIKey of 3-methyl-2-[1-methyl-7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid?
The InChIKey is RUGUQCQRJQQBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-10(2)13(14(20)21)19-15(22)17(3)16(19)24-12(18-17)9-23-11-7-5-4-6-8-11/h4-8,13,16H,1,9H2,2-3H3,(H,20,21).
What are the key properties of 3-methyl-2-[1-methyl-7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid?
3-methyl-2-[1-methyl-7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid has a molecular weight of 346.41 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[1-methyl-7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid is sourced from PubChem (CID 70609823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).