(Z)-3-(3-cyanophenyl)-N-[(3R)-1,1-dioxothian-3-yl]prop-2-enamide

C15H16N2O3S — CID 97359258

IUPAC(Z)-3-(3-cyanophenyl)-N-[(3R)-1,1-dioxothian-3-yl]prop-2-enamide
SMILESN#Cc1cccc(/C=C\C(=O)N[C@@H]2CCCS(=O)(=O)C2)c1
InChIInChI=1S/C15H16N2O3S/c16-10-13-4-1-3-12(9-13)6-7-15(18)17-14-5-2-8-21(19,20)11-14/h1,3-4,6-7,9,14H,2,5,8,11H2,(H,17,18)/b7-6-/t14-/m1/s1
InChIKeyNVIXHNHFGLKINR-LMVHVUTASA-N
MW304.37 g/mol
LogP1.26
Rot. Bonds3

About (Z)-3-(3-cyanophenyl)-N-[(3R)-1,1-dioxothian-3-yl]prop-2-enamide

(Z)-3-(3-cyanophenyl)-N-[(3R)-1,1-dioxothian-3-yl]prop-2-enamide (PubChem CID 97359258) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is (Z)-3-(3-cyanophenyl)-N-[(3R)-1,1-dioxothian-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(3-cyanophenyl)-N-[(3R)-1,1-dioxothian-3-yl]prop-2-enamide
PubChem CID97359258
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Name(Z)-3-(3-cyanophenyl)-N-[(3R)-1,1-dioxothian-3-yl]prop-2-enamide
SMILESN#Cc1cccc(/C=C\C(=O)N[C@@H]2CCCS(=O)(=O)C2)c1
InChIInChI=1S/C15H16N2O3S/c16-10-13-4-1-3-12(9-13)6-7-15(18)17-14-5-2-8-21(19,20)11-14/h1,3-4,6-7,9,14H,2,5,8,11H2,(H,17,18)/b7-6-/t14-/m1/s1
InChIKeyNVIXHNHFGLKINR-LMVHVUTASA-N
XLogP1.26
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-cyano-N-(1,1-dioxothian-3-yl)benzamide
CID 63922155
(E)-3-(3-cyanophenyl)-N-(2,6-dimethylcyclohexyl)prop-2-enamide
CID 78864161
(E)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide
CID 7064383
(E)-3-(3-cyanophenyl)-N-(3,3-dimethylcyclopentyl)prop-2-enamide
CID 115880739
(E)-3-(3-cyanophenyl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]prop-2-enamide
CID 51123723
3-(3-cyanophenyl)-N-[(1-hydroxycyclopentyl)methyl]prop-2-enamide
CID 77022338
(E)-3-(3-cyanophenyl)-N-[1-(oxolan-3-ylmethyl)piperidin-4-yl]prop-2-enamide
CID 75407593
3-(4-bromophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 47120345
N-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)prop-2-enamide
CID 3126681
3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 3108456
(E)-3-(4-bromophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 42890222
(3S)-3-[[(Z)-3-(3-cyanophenyl)prop-2-enoyl]amino]-3-cyclohexylpropanamide
CID 97359594

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-cyanophenyl)-N-[(3R)-1,1-dioxothian-3-yl]prop-2-enamide?
The IUPAC name of (Z)-3-(3-cyanophenyl)-N-[(3R)-1,1-dioxothian-3-yl]prop-2-enamide (CID 97359258) is (Z)-3-(3-cyanophenyl)-N-[(3R)-1,1-dioxothian-3-yl]prop-2-enamide.
What is the SMILES notation for (Z)-3-(3-cyanophenyl)-N-[(3R)-1,1-dioxothian-3-yl]prop-2-enamide?
The canonical SMILES for (Z)-3-(3-cyanophenyl)-N-[(3R)-1,1-dioxothian-3-yl]prop-2-enamide is N#Cc1cccc(/C=C\C(=O)N[C@@H]2CCCS(=O)(=O)C2)c1.
What is the InChIKey of (Z)-3-(3-cyanophenyl)-N-[(3R)-1,1-dioxothian-3-yl]prop-2-enamide?
The InChIKey is NVIXHNHFGLKINR-LMVHVUTASA-N. The full InChI is InChI=1S/C15H16N2O3S/c16-10-13-4-1-3-12(9-13)6-7-15(18)17-14-5-2-8-21(19,20)11-14/h1,3-4,6-7,9,14H,2,5,8,11H2,(H,17,18)/b7-6-/t14-/m1/s1.
What are the key properties of (Z)-3-(3-cyanophenyl)-N-[(3R)-1,1-dioxothian-3-yl]prop-2-enamide?
(Z)-3-(3-cyanophenyl)-N-[(3R)-1,1-dioxothian-3-yl]prop-2-enamide has a molecular weight of 304.37 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-cyanophenyl)-N-[(3R)-1,1-dioxothian-3-yl]prop-2-enamide is sourced from PubChem (CID 97359258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).