2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide

C20H26N2O5S — CID 71952368

IUPAC2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide
SMILESCOc1cc(C=C(C#N)C(=O)NC2CCS(=O)(=O)C2)ccc1OCCC(C)C
InChIInChI=1S/C20H26N2O5S/c1-14(2)6-8-27-18-5-4-15(11-19(18)26-3)10-16(12-21)20(23)22-17-7-9-28(24,25)13-17/h4-5,10-11,14,17H,6-9,13H2,1-3H3,(H,22,23)
InChIKeyOUCUMQYYXSFJPQ-UHFFFAOYSA-N
MW406.50 g/mol
LogP2.33
Rot. Bonds8

About 2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide

2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide (PubChem CID 71952368) has the molecular formula C20H26N2O5S and a molecular weight of 406.50 g/mol. Its IUPAC name is 2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide
PubChem CID71952368
Molecular FormulaC20H26N2O5S
Molecular Weight406.50 g/mol
Exact Mass406.16
IUPAC Name2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide
SMILESCOc1cc(C=C(C#N)C(=O)NC2CCS(=O)(=O)C2)ccc1OCCC(C)C
InChIInChI=1S/C20H26N2O5S/c1-14(2)6-8-27-18-5-4-15(11-19(18)26-3)10-16(12-21)20(23)22-17-7-9-28(24,25)13-17/h4-5,10-11,14,17H,6-9,13H2,1-3H3,(H,22,23)
InChIKeyOUCUMQYYXSFJPQ-UHFFFAOYSA-N
XLogP2.33
TPSA105.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 71952369
(Z)-2-cyano-N-cyclohexyl-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 19183837
(E)-2-cyano-3-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 7972171
2-[4-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 94851253
2-cyano-N-cyclohexyl-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 4246307
(E)-2-cyano-N-cyclohexyl-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 7967070
(E)-2-cyano-N-cyclohexyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 7784022
(2S)-2-[4-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoate
CID 7276337
(E)-2-cyano-N-cyclopropyl-3-(3-ethoxy-4-propoxyphenyl)prop-2-enamide
CID 6085512
(E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enamide
CID 44615442
(Z)-3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-propan-2-ylprop-2-enamide
CID 19183683
4-[[4-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 126198729

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide?
The IUPAC name of 2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide (CID 71952368) is 2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide.
What is the SMILES notation for 2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide?
The canonical SMILES for 2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide is COc1cc(C=C(C#N)C(=O)NC2CCS(=O)(=O)C2)ccc1OCCC(C)C.
What is the InChIKey of 2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide?
The InChIKey is OUCUMQYYXSFJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O5S/c1-14(2)6-8-27-18-5-4-15(11-19(18)26-3)10-16(12-21)20(23)22-17-7-9-28(24,25)13-17/h4-5,10-11,14,17H,6-9,13H2,1-3H3,(H,22,23).
What are the key properties of 2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide?
2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide has a molecular weight of 406.50 g/mol, XLogP of 2.33, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 71952368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).