(E)-N-(1,1-dioxothiolan-3-yl)-3-(6-methoxynaphthalen-2-yl)prop-2-enamide

C18H19NO4S — CID 17466276

IUPAC(E)-N-(1,1-dioxothiolan-3-yl)-3-(6-methoxynaphthalen-2-yl)prop-2-enamide
SMILESCOc1ccc2cc(/C=C/C(=O)NC3CCS(=O)(=O)C3)ccc2c1
InChIInChI=1S/C18H19NO4S/c1-23-17-6-5-14-10-13(2-4-15(14)11-17)3-7-18(20)19-16-8-9-24(21,22)12-16/h2-7,10-11,16H,8-9,12H2,1H3,(H,19,20)/b7-3+
InChIKeyRZZZXFLSOAPKFR-XVNBXDOJSA-N
MW345.42 g/mol
LogP2.16
Rot. Bonds4

About (E)-N-(1,1-dioxothiolan-3-yl)-3-(6-methoxynaphthalen-2-yl)prop-2-enamide

(E)-N-(1,1-dioxothiolan-3-yl)-3-(6-methoxynaphthalen-2-yl)prop-2-enamide (PubChem CID 17466276) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is (E)-N-(1,1-dioxothiolan-3-yl)-3-(6-methoxynaphthalen-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,1-dioxothiolan-3-yl)-3-(6-methoxynaphthalen-2-yl)prop-2-enamide
PubChem CID17466276
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name(E)-N-(1,1-dioxothiolan-3-yl)-3-(6-methoxynaphthalen-2-yl)prop-2-enamide
SMILESCOc1ccc2cc(/C=C/C(=O)NC3CCS(=O)(=O)C3)ccc2c1
InChIInChI=1S/C18H19NO4S/c1-23-17-6-5-14-10-13(2-4-15(14)11-17)3-7-18(20)19-16-8-9-24(21,22)12-16/h2-7,10-11,16H,8-9,12H2,1H3,(H,19,20)/b7-3+
InChIKeyRZZZXFLSOAPKFR-XVNBXDOJSA-N
XLogP2.16
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.16
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

N-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)prop-2-enamide
CID 3126681
(E)-N-cyclopropyl-3-(4-methoxyphenyl)prop-2-enamide
CID 874267
3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 3108456
3-(4-bromophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 47120345
(E)-3-(4-bromophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 42890222
(E)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide
CID 7064383
N-(3-hydroxycyclobutyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 77104857
N-cyclopropyl-3-(3-methoxyphenyl)prop-2-enamide
CID 78488507
N-(1,1-dioxothiolan-3-yl)-2-(4-methoxyphenyl)acetamide
CID 17013970
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 8517406
N-(1,1-dioxothiolan-3-yl)-N'-(4-methoxyphenyl)oxamide
CID 108502630
1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(Z)-(4-methoxyphenyl)methylideneamino]thiourea
CID 7452710

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,1-dioxothiolan-3-yl)-3-(6-methoxynaphthalen-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-(1,1-dioxothiolan-3-yl)-3-(6-methoxynaphthalen-2-yl)prop-2-enamide (CID 17466276) is (E)-N-(1,1-dioxothiolan-3-yl)-3-(6-methoxynaphthalen-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(1,1-dioxothiolan-3-yl)-3-(6-methoxynaphthalen-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(1,1-dioxothiolan-3-yl)-3-(6-methoxynaphthalen-2-yl)prop-2-enamide is COc1ccc2cc(/C=C/C(=O)NC3CCS(=O)(=O)C3)ccc2c1.
What is the InChIKey of (E)-N-(1,1-dioxothiolan-3-yl)-3-(6-methoxynaphthalen-2-yl)prop-2-enamide?
The InChIKey is RZZZXFLSOAPKFR-XVNBXDOJSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-23-17-6-5-14-10-13(2-4-15(14)11-17)3-7-18(20)19-16-8-9-24(21,22)12-16/h2-7,10-11,16H,8-9,12H2,1H3,(H,19,20)/b7-3+.
What are the key properties of (E)-N-(1,1-dioxothiolan-3-yl)-3-(6-methoxynaphthalen-2-yl)prop-2-enamide?
(E)-N-(1,1-dioxothiolan-3-yl)-3-(6-methoxynaphthalen-2-yl)prop-2-enamide has a molecular weight of 345.42 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,1-dioxothiolan-3-yl)-3-(6-methoxynaphthalen-2-yl)prop-2-enamide is sourced from PubChem (CID 17466276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).