(4-methoxyphenyl)methyl 2-[3-[acetyl(cyano)amino]-2-chlorosulfinyl-4-oxoazetidin-1-yl]-3-methylbut-3-enoate

C19H20ClN3O6S — CID 88774597

IUPAC(4-methoxyphenyl)methyl 2-[3-[acetyl(cyano)amino]-2-chlorosulfinyl-4-oxoazetidin-1-yl]-3-methylbut-3-enoate
SMILESC=C(C)C(C(=O)OCc1ccc(OC)cc1)N1C(=O)C(N(C#N)C(C)=O)C1S(=O)Cl
InChIInChI=1S/C19H20ClN3O6S/c1-11(2)15(19(26)29-9-13-5-7-14(28-4)8-6-13)23-17(25)16(18(23)30(20)27)22(10-21)12(3)24/h5-8,15-16,18H,1,9H2,2-4H3
InChIKeyYQIBWFUROBUCQX-UHFFFAOYSA-N
MW453.90 g/mol
LogP1.45
Rot. Bonds8

About (4-methoxyphenyl)methyl 2-[3-[acetyl(cyano)amino]-2-chlorosulfinyl-4-oxoazetidin-1-yl]-3-methylbut-3-enoate

(4-methoxyphenyl)methyl 2-[3-[acetyl(cyano)amino]-2-chlorosulfinyl-4-oxoazetidin-1-yl]-3-methylbut-3-enoate (PubChem CID 88774597) has the molecular formula C19H20ClN3O6S and a molecular weight of 453.90 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 2-[3-[acetyl(cyano)amino]-2-chlorosulfinyl-4-oxoazetidin-1-yl]-3-methylbut-3-enoate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl 2-[3-[acetyl(cyano)amino]-2-chlorosulfinyl-4-oxoazetidin-1-yl]-3-methylbut-3-enoate
PubChem CID88774597
Molecular FormulaC19H20ClN3O6S
Molecular Weight453.90 g/mol
Exact Mass453.08
IUPAC Name(4-methoxyphenyl)methyl 2-[3-[acetyl(cyano)amino]-2-chlorosulfinyl-4-oxoazetidin-1-yl]-3-methylbut-3-enoate
SMILESC=C(C)C(C(=O)OCc1ccc(OC)cc1)N1C(=O)C(N(C#N)C(C)=O)C1S(=O)Cl
InChIInChI=1S/C19H20ClN3O6S/c1-11(2)15(19(26)29-9-13-5-7-14(28-4)8-6-13)23-17(25)16(18(23)30(20)27)22(10-21)12(3)24/h5-8,15-16,18H,1,9H2,2-4H3
InChIKeyYQIBWFUROBUCQX-UHFFFAOYSA-N
XLogP1.45
TPSA117.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.90
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4-methoxyphenyl)methyl 2-[2-(2,5-dioxopyrrolidin-1-yl)sulfinyl-4-oxo-3-(propanoylamino)azetidin-1-yl]-3-methylbut-3-enoate
CID 21314448
(4-nitrophenyl)methyl 2-[2-chlorosulfinyl-3-[(2-cyclohexa-1,4-dien-1-ylacetyl)amino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate
CID 88791526
(4-methoxyphenyl)methyl 2-[2-cyclohexyloxysulfinyl-3-(2,2-dimethyl-3-nitroso-5-oxo-4-phenylimidazolidin-1-yl)-4-oxoazetidin-1-yl]-3-methylbut-3-enoate
CID 21314506
(4-methoxyphenyl)methyl 2-[2-(benzenesulfonylsulfanyl)-3-[(3,5-difluorophenyl)methylideneamino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate
CID 139603791
(4-nitrophenyl)methyl 2-[(2R,3R)-2-benzylsulfinamoyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate
CID 67593930
(4-cyanophenyl)methyl 2-(6-methoxynaphthalen-2-yl)propanoate
CID 84881337
[3-amino-1-(3-methyl-1-oxo-1-phenylmethoxybut-3-en-2-yl)-4-oxoazetidin-2-yl]sulfanyl-chloromercury
CID 70520874
(4-methoxyphenyl)methyl 3-hydroxy-2-thiophen-2-ylpropanoate
CID 68960165
(4-methoxyphenyl)methyl (2S)-2-amino-3-hydroxypropanoate
CID 61303513
(4-methoxyphenyl)methyl 2-amino-2-cyclopropylacetate
CID 62695261
(4-cyanophenyl)methyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 7568289
methyl (2R)-2-[(2S,3S)-2-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-1-yl]-3-methylbut-3-enoate
CID 13430183

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 2-[3-[acetyl(cyano)amino]-2-chlorosulfinyl-4-oxoazetidin-1-yl]-3-methylbut-3-enoate?
The IUPAC name of (4-methoxyphenyl)methyl 2-[3-[acetyl(cyano)amino]-2-chlorosulfinyl-4-oxoazetidin-1-yl]-3-methylbut-3-enoate (CID 88774597) is (4-methoxyphenyl)methyl 2-[3-[acetyl(cyano)amino]-2-chlorosulfinyl-4-oxoazetidin-1-yl]-3-methylbut-3-enoate.
What is the SMILES notation for (4-methoxyphenyl)methyl 2-[3-[acetyl(cyano)amino]-2-chlorosulfinyl-4-oxoazetidin-1-yl]-3-methylbut-3-enoate?
The canonical SMILES for (4-methoxyphenyl)methyl 2-[3-[acetyl(cyano)amino]-2-chlorosulfinyl-4-oxoazetidin-1-yl]-3-methylbut-3-enoate is C=C(C)C(C(=O)OCc1ccc(OC)cc1)N1C(=O)C(N(C#N)C(C)=O)C1S(=O)Cl.
What is the InChIKey of (4-methoxyphenyl)methyl 2-[3-[acetyl(cyano)amino]-2-chlorosulfinyl-4-oxoazetidin-1-yl]-3-methylbut-3-enoate?
The InChIKey is YQIBWFUROBUCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O6S/c1-11(2)15(19(26)29-9-13-5-7-14(28-4)8-6-13)23-17(25)16(18(23)30(20)27)22(10-21)12(3)24/h5-8,15-16,18H,1,9H2,2-4H3.
What are the key properties of (4-methoxyphenyl)methyl 2-[3-[acetyl(cyano)amino]-2-chlorosulfinyl-4-oxoazetidin-1-yl]-3-methylbut-3-enoate?
(4-methoxyphenyl)methyl 2-[3-[acetyl(cyano)amino]-2-chlorosulfinyl-4-oxoazetidin-1-yl]-3-methylbut-3-enoate has a molecular weight of 453.90 g/mol, XLogP of 1.45, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl 2-[3-[acetyl(cyano)amino]-2-chlorosulfinyl-4-oxoazetidin-1-yl]-3-methylbut-3-enoate is sourced from PubChem (CID 88774597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).