N-[(6-chloro-1,1-dioxo-1-benzothiophen-2-yl)methyl]-N-prop-2-enylprop-2-en-1-amine

C15H16ClNO2S — CID 19429658

IUPACN-[(6-chloro-1,1-dioxo-1-benzothiophen-2-yl)methyl]-N-prop-2-enylprop-2-en-1-amine
SMILESC=CCN(CC=C)CC1=Cc2ccc(Cl)cc2S1(=O)=O
InChIInChI=1S/C15H16ClNO2S/c1-3-7-17(8-4-2)11-14-9-12-5-6-13(16)10-15(12)20(14,18)19/h3-6,9-10H,1-2,7-8,11H2
InChIKeyWVKGSNHMGMKNJM-UHFFFAOYSA-N
MW309.82 g/mol
LogP3.14
Rot. Bonds6

About N-[(6-chloro-1,1-dioxo-1-benzothiophen-2-yl)methyl]-N-prop-2-enylprop-2-en-1-amine

N-[(6-chloro-1,1-dioxo-1-benzothiophen-2-yl)methyl]-N-prop-2-enylprop-2-en-1-amine (PubChem CID 19429658) has the molecular formula C15H16ClNO2S and a molecular weight of 309.82 g/mol. Its IUPAC name is N-[(6-chloro-1,1-dioxo-1-benzothiophen-2-yl)methyl]-N-prop-2-enylprop-2-en-1-amine.

Molecular Properties

Compound NameN-[(6-chloro-1,1-dioxo-1-benzothiophen-2-yl)methyl]-N-prop-2-enylprop-2-en-1-amine
PubChem CID19429658
Molecular FormulaC15H16ClNO2S
Molecular Weight309.82 g/mol
Exact Mass309.06
IUPAC NameN-[(6-chloro-1,1-dioxo-1-benzothiophen-2-yl)methyl]-N-prop-2-enylprop-2-en-1-amine
SMILESC=CCN(CC=C)CC1=Cc2ccc(Cl)cc2S1(=O)=O
InChIInChI=1S/C15H16ClNO2S/c1-3-7-17(8-4-2)11-14-9-12-5-6-13(16)10-15(12)20(14,18)19/h3-6,9-10H,1-2,7-8,11H2
InChIKeyWVKGSNHMGMKNJM-UHFFFAOYSA-N
XLogP3.14
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-1,1-dioxo-1-benzothiophen-2-yl)methyl]-N-prop-2-enylprop-2-en-1-amine?
The IUPAC name of N-[(6-chloro-1,1-dioxo-1-benzothiophen-2-yl)methyl]-N-prop-2-enylprop-2-en-1-amine (CID 19429658) is N-[(6-chloro-1,1-dioxo-1-benzothiophen-2-yl)methyl]-N-prop-2-enylprop-2-en-1-amine.
What is the SMILES notation for N-[(6-chloro-1,1-dioxo-1-benzothiophen-2-yl)methyl]-N-prop-2-enylprop-2-en-1-amine?
The canonical SMILES for N-[(6-chloro-1,1-dioxo-1-benzothiophen-2-yl)methyl]-N-prop-2-enylprop-2-en-1-amine is C=CCN(CC=C)CC1=Cc2ccc(Cl)cc2S1(=O)=O.
What is the InChIKey of N-[(6-chloro-1,1-dioxo-1-benzothiophen-2-yl)methyl]-N-prop-2-enylprop-2-en-1-amine?
The InChIKey is WVKGSNHMGMKNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO2S/c1-3-7-17(8-4-2)11-14-9-12-5-6-13(16)10-15(12)20(14,18)19/h3-6,9-10H,1-2,7-8,11H2.
What are the key properties of N-[(6-chloro-1,1-dioxo-1-benzothiophen-2-yl)methyl]-N-prop-2-enylprop-2-en-1-amine?
N-[(6-chloro-1,1-dioxo-1-benzothiophen-2-yl)methyl]-N-prop-2-enylprop-2-en-1-amine has a molecular weight of 309.82 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-1,1-dioxo-1-benzothiophen-2-yl)methyl]-N-prop-2-enylprop-2-en-1-amine is sourced from PubChem (CID 19429658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).