(4-methoxyphenyl)methyl 3-hydroxy-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoate

C23H22N2O6S — CID 70564798

IUPAC(4-methoxyphenyl)methyl 3-hydroxy-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoate
SMILESCOc1ccc(COC(=O)C(=C(C)O)N2C(=O)C3N=C(COc4ccccc4)SC32)cc1
InChIInChI=1S/C23H22N2O6S/c1-14(26)20(23(28)31-12-15-8-10-16(29-2)11-9-15)25-21(27)19-22(25)32-18(24-19)13-30-17-6-4-3-5-7-17/h3-11,19,22,26H,12-13H2,1-2H3
InChIKeyIMYFQYWDAQBVOG-UHFFFAOYSA-N
MW454.50 g/mol
LogP3.29
Rot. Bonds8

About (4-methoxyphenyl)methyl 3-hydroxy-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoate

(4-methoxyphenyl)methyl 3-hydroxy-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoate (PubChem CID 70564798) has the molecular formula C23H22N2O6S and a molecular weight of 454.50 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 3-hydroxy-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl 3-hydroxy-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoate
PubChem CID70564798
Molecular FormulaC23H22N2O6S
Molecular Weight454.50 g/mol
Exact Mass454.12
IUPAC Name(4-methoxyphenyl)methyl 3-hydroxy-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoate
SMILESCOc1ccc(COC(=O)C(=C(C)O)N2C(=O)C3N=C(COc4ccccc4)SC32)cc1
InChIInChI=1S/C23H22N2O6S/c1-14(26)20(23(28)31-12-15-8-10-16(29-2)11-9-15)25-21(27)19-22(25)32-18(24-19)13-30-17-6-4-3-5-7-17/h3-11,19,22,26H,12-13H2,1-2H3
InChIKeyIMYFQYWDAQBVOG-UHFFFAOYSA-N
XLogP3.29
TPSA97.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4-methoxyphenyl)methyl 3-hydroxy-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoate with MolForge

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Related Compounds

(4-methoxyphenyl)methyl 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-diphenoxyphosphoryloxybut-2-enoate
CID 70510948
(4-nitrophenyl)methyl 3-bis(3-methoxyphenoxy)phosphoryloxy-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoate
CID 54360021
(4-nitrophenyl)methyl 3-bis(4-methylphenyl)phosphoryloxy-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoate
CID 54335803
2-methylsulfonyl-3-oxo-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]butanoic acid
CID 70504451
methyl 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)buta-2,3-dienoate
CID 11120598
(4-methoxyphenyl)methyl 2-[(2R,3S)-2-acetylsulfanyl-3-bromo-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
CID 10072027
1-methoxy-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 12029541
(4-methoxyphenyl)methyl phenyl carbonate
CID 3084543
prop-1-en-2-yl 2-[7-oxo-4-(phenoxymethyl)-2,3-dithia-5,8-diazabicyclo[4.2.0]oct-4-en-8-yl]acetate
CID 88797722
2-oxo-2-[(4-phenylmethoxyphenyl)methoxy]acetic acid
CID 57045753
2,2,2-trichloroethyl 3-(chloromethyl)-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoate
CID 150684893
methyl 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-methylbut-3-enoate
CID 13044379

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 3-hydroxy-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoate?
The IUPAC name of (4-methoxyphenyl)methyl 3-hydroxy-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoate (CID 70564798) is (4-methoxyphenyl)methyl 3-hydroxy-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoate.
What is the SMILES notation for (4-methoxyphenyl)methyl 3-hydroxy-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoate?
The canonical SMILES for (4-methoxyphenyl)methyl 3-hydroxy-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoate is COc1ccc(COC(=O)C(=C(C)O)N2C(=O)C3N=C(COc4ccccc4)SC32)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl 3-hydroxy-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoate?
The InChIKey is IMYFQYWDAQBVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O6S/c1-14(26)20(23(28)31-12-15-8-10-16(29-2)11-9-15)25-21(27)19-22(25)32-18(24-19)13-30-17-6-4-3-5-7-17/h3-11,19,22,26H,12-13H2,1-2H3.
What are the key properties of (4-methoxyphenyl)methyl 3-hydroxy-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoate?
(4-methoxyphenyl)methyl 3-hydroxy-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoate has a molecular weight of 454.50 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl 3-hydroxy-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoate is sourced from PubChem (CID 70564798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).