(E)-3-(3-aminophenyl)-N-[(1,1-dioxothiolan-2-yl)methyl]prop-2-enamide

C14H18N2O3S — CID 115344693

IUPAC(E)-3-(3-aminophenyl)-N-[(1,1-dioxothiolan-2-yl)methyl]prop-2-enamide
SMILESNc1cccc(/C=C/C(=O)NCC2CCCS2(=O)=O)c1
InChIInChI=1S/C14H18N2O3S/c15-12-4-1-3-11(9-12)6-7-14(17)16-10-13-5-2-8-20(13,18)19/h1,3-4,6-7,9,13H,2,5,8,10,15H2,(H,16,17)/b7-6+
InChIKeyYLPUKHLKNSTCMF-VOTSOKGWSA-N
MW294.38 g/mol
LogP0.98
Rot. Bonds4

About (E)-3-(3-aminophenyl)-N-[(1,1-dioxothiolan-2-yl)methyl]prop-2-enamide

(E)-3-(3-aminophenyl)-N-[(1,1-dioxothiolan-2-yl)methyl]prop-2-enamide (PubChem CID 115344693) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is (E)-3-(3-aminophenyl)-N-[(1,1-dioxothiolan-2-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-aminophenyl)-N-[(1,1-dioxothiolan-2-yl)methyl]prop-2-enamide
PubChem CID115344693
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name(E)-3-(3-aminophenyl)-N-[(1,1-dioxothiolan-2-yl)methyl]prop-2-enamide
SMILESNc1cccc(/C=C/C(=O)NCC2CCCS2(=O)=O)c1
InChIInChI=1S/C14H18N2O3S/c15-12-4-1-3-11(9-12)6-7-14(17)16-10-13-5-2-8-20(13,18)19/h1,3-4,6-7,9,13H,2,5,8,10,15H2,(H,16,17)/b7-6+
InChIKeyYLPUKHLKNSTCMF-VOTSOKGWSA-N
XLogP0.98
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-aminophenyl)-N-[(2-hydroxycyclohexyl)methyl]prop-2-enamide
CID 115344347
(E)-3-(3-aminophenyl)-N-[(4-methylcyclohexyl)methyl]prop-2-enamide
CID 115344108
1-(3-aminophenyl)-3-[(1,1-dioxothiolan-2-yl)methyl]urea
CID 81039941
(E)-3-(3-aminophenyl)-N-ethylprop-2-enamide
CID 39238221
2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]acetic acid
CID 115343485
(E)-3-(3-aminophenyl)-N-(2,3-dihydroxypropyl)prop-2-enamide
CID 115344489
(E)-3-(3-aminophenyl)-N-(3-aminopropyl)prop-2-enamide
CID 115343655
(E)-3-(3-aminophenyl)-N-(3-hydroxypropyl)prop-2-enamide
CID 115342777
1-[[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 115445885
(E)-3-(3-aminophenyl)-N-(2-methylcyclohexyl)prop-2-enamide
CID 115342655
(E)-3-(3-aminophenyl)-N-(3-pyrrolidin-1-ylpropyl)prop-2-enamide
CID 115342775
5-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-1-benzofuran-2-carboxamide
CID 81042497

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-aminophenyl)-N-[(1,1-dioxothiolan-2-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-aminophenyl)-N-[(1,1-dioxothiolan-2-yl)methyl]prop-2-enamide (CID 115344693) is (E)-3-(3-aminophenyl)-N-[(1,1-dioxothiolan-2-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-aminophenyl)-N-[(1,1-dioxothiolan-2-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-aminophenyl)-N-[(1,1-dioxothiolan-2-yl)methyl]prop-2-enamide is Nc1cccc(/C=C/C(=O)NCC2CCCS2(=O)=O)c1.
What is the InChIKey of (E)-3-(3-aminophenyl)-N-[(1,1-dioxothiolan-2-yl)methyl]prop-2-enamide?
The InChIKey is YLPUKHLKNSTCMF-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H18N2O3S/c15-12-4-1-3-11(9-12)6-7-14(17)16-10-13-5-2-8-20(13,18)19/h1,3-4,6-7,9,13H,2,5,8,10,15H2,(H,16,17)/b7-6+.
What are the key properties of (E)-3-(3-aminophenyl)-N-[(1,1-dioxothiolan-2-yl)methyl]prop-2-enamide?
(E)-3-(3-aminophenyl)-N-[(1,1-dioxothiolan-2-yl)methyl]prop-2-enamide has a molecular weight of 294.38 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-aminophenyl)-N-[(1,1-dioxothiolan-2-yl)methyl]prop-2-enamide is sourced from PubChem (CID 115344693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).