butyl 2-[[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enoyl]amino]benzoate

C19H23N3O5S — CID 108856050

IUPACbutyl 2-[[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enoyl]amino]benzoate
SMILESCCCCOC(=O)c1ccccc1NC(=O)/C(C#N)=C\NC1CCS(=O)(=O)C1
InChIInChI=1S/C19H23N3O5S/c1-2-3-9-27-19(24)16-6-4-5-7-17(16)22-18(23)14(11-20)12-21-15-8-10-28(25,26)13-15/h4-7,12,15,21H,2-3,8-10,13H2,1H3,(H,22,23)/b14-12-
InChIKeyVXOXPHNKJZCRAF-OWBHPGMISA-N
MW405.48 g/mol
LogP1.77
Rot. Bonds8

About butyl 2-[[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enoyl]amino]benzoate

butyl 2-[[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enoyl]amino]benzoate (PubChem CID 108856050) has the molecular formula C19H23N3O5S and a molecular weight of 405.48 g/mol. Its IUPAC name is butyl 2-[[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 2-[[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enoyl]amino]benzoate
PubChem CID108856050
Molecular FormulaC19H23N3O5S
Molecular Weight405.48 g/mol
Exact Mass405.14
IUPAC Namebutyl 2-[[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enoyl]amino]benzoate
SMILESCCCCOC(=O)c1ccccc1NC(=O)/C(C#N)=C\NC1CCS(=O)(=O)C1
InChIInChI=1S/C19H23N3O5S/c1-2-3-9-27-19(24)16-6-4-5-7-17(16)22-18(23)14(11-20)12-21-15-8-10-28(25,26)13-15/h4-7,12,15,21H,2-3,8-10,13H2,1H3,(H,22,23)/b14-12-
InChIKeyVXOXPHNKJZCRAF-OWBHPGMISA-N
XLogP1.77
TPSA125.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze butyl 2-[[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enoyl]amino]benzoate with MolForge

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Related Compounds

butyl 2-[[(Z)-3-[(1-benzylpiperidin-4-yl)amino]-2-cyanoprop-2-enoyl]amino]benzoate
CID 108856154
butyl 2-[[(Z)-2-cyano-3-(propylamino)prop-2-enoyl]amino]benzoate
CID 108855858
butyl 2-[[(Z)-3-anilino-2-cyanoprop-2-enoyl]amino]benzoate
CID 108856004
butyl 2-[[(Z)-3-(3-chloropropylamino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108855949
butyl 2-[[(Z)-2-cyano-3-(oxolan-2-ylmethylamino)prop-2-enoyl]amino]benzoate
CID 108855909
butyl 2-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108855938
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enamide
CID 108823711
butyl 2-[[(Z)-2-cyano-3-(2-morpholin-4-ylanilino)prop-2-enoyl]amino]benzoate
CID 108856056
butyl 2-[[(Z)-2-cyano-3-(2,2-diethoxyethylamino)prop-2-enoyl]amino]benzoate
CID 108856205
butyl 2-[[(Z)-3-(3-bromoanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108856079
(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]-N-(4-hydroxy-2-methylphenyl)prop-2-enamide
CID 108843382
butyl 2-[[(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-3-oxoprop-1-enyl]amino]benzoate
CID 108842913

Frequently Asked Questions

What is the IUPAC name of butyl 2-[[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enoyl]amino]benzoate?
The IUPAC name of butyl 2-[[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enoyl]amino]benzoate (CID 108856050) is butyl 2-[[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enoyl]amino]benzoate.
What is the SMILES notation for butyl 2-[[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enoyl]amino]benzoate?
The canonical SMILES for butyl 2-[[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enoyl]amino]benzoate is CCCCOC(=O)c1ccccc1NC(=O)/C(C#N)=C\NC1CCS(=O)(=O)C1.
What is the InChIKey of butyl 2-[[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enoyl]amino]benzoate?
The InChIKey is VXOXPHNKJZCRAF-OWBHPGMISA-N. The full InChI is InChI=1S/C19H23N3O5S/c1-2-3-9-27-19(24)16-6-4-5-7-17(16)22-18(23)14(11-20)12-21-15-8-10-28(25,26)13-15/h4-7,12,15,21H,2-3,8-10,13H2,1H3,(H,22,23)/b14-12-.
What are the key properties of butyl 2-[[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enoyl]amino]benzoate?
butyl 2-[[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enoyl]amino]benzoate has a molecular weight of 405.48 g/mol, XLogP of 1.77, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 108856050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).