N-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-methyl-1,1-dioxothiolan-3-amine

C14H16ClNO2S2 — CID 17432251

IUPACN-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-methyl-1,1-dioxothiolan-3-amine
SMILESCN(Cc1sc2ccccc2c1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H16ClNO2S2/c1-16(10-6-7-20(17,18)9-10)8-13-14(15)11-4-2-3-5-12(11)19-13/h2-5,10H,6-9H2,1H3
InChIKeyXCNTXUOQKFWDAU-UHFFFAOYSA-N
MW329.87 g/mol
LogP3.17
Rot. Bonds3

About N-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-methyl-1,1-dioxothiolan-3-amine

N-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-methyl-1,1-dioxothiolan-3-amine (PubChem CID 17432251) has the molecular formula C14H16ClNO2S2 and a molecular weight of 329.87 g/mol. Its IUPAC name is N-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-methyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-methyl-1,1-dioxothiolan-3-amine
PubChem CID17432251
Molecular FormulaC14H16ClNO2S2
Molecular Weight329.87 g/mol
Exact Mass329.03
IUPAC NameN-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-methyl-1,1-dioxothiolan-3-amine
SMILESCN(Cc1sc2ccccc2c1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H16ClNO2S2/c1-16(10-6-7-20(17,18)9-10)8-13-14(15)11-4-2-3-5-12(11)19-13/h2-5,10H,6-9H2,1H3
InChIKeyXCNTXUOQKFWDAU-UHFFFAOYSA-N
XLogP3.17
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.87
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-methyl-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-methyl-1,1-dioxothiolan-3-amine (CID 17432251) is N-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-methyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-methyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-methyl-1,1-dioxothiolan-3-amine is CN(Cc1sc2ccccc2c1Cl)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-methyl-1,1-dioxothiolan-3-amine?
The InChIKey is XCNTXUOQKFWDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO2S2/c1-16(10-6-7-20(17,18)9-10)8-13-14(15)11-4-2-3-5-12(11)19-13/h2-5,10H,6-9H2,1H3.
What are the key properties of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-methyl-1,1-dioxothiolan-3-amine?
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-methyl-1,1-dioxothiolan-3-amine has a molecular weight of 329.87 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-methyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 17432251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).