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

C16H16ClNO3S2 — CID 71942819

IUPAC3-(3-chloro-1-benzothiophen-2-yl)-N-[(1,1-dioxothiolan-3-yl)methyl]prop-2-enamide
SMILESO=C(C=Cc1sc2ccccc2c1Cl)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C16H16ClNO3S2/c17-16-12-3-1-2-4-13(12)22-14(16)5-6-15(19)18-9-11-7-8-23(20,21)10-11/h1-6,11H,7-10H2,(H,18,19)
InChIKeyFRXTZLYBEIRMMV-UHFFFAOYSA-N
MW369.90 g/mol
LogP3.12
Rot. Bonds4

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

3-(3-chloro-1-benzothiophen-2-yl)-N-[(1,1-dioxothiolan-3-yl)methyl]prop-2-enamide (PubChem CID 71942819) has the molecular formula C16H16ClNO3S2 and a molecular weight of 369.90 g/mol. Its IUPAC name is 3-(3-chloro-1-benzothiophen-2-yl)-N-[(1,1-dioxothiolan-3-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name3-(3-chloro-1-benzothiophen-2-yl)-N-[(1,1-dioxothiolan-3-yl)methyl]prop-2-enamide
PubChem CID71942819
Molecular FormulaC16H16ClNO3S2
Molecular Weight369.90 g/mol
Exact Mass369.03
IUPAC Name3-(3-chloro-1-benzothiophen-2-yl)-N-[(1,1-dioxothiolan-3-yl)methyl]prop-2-enamide
SMILESO=C(C=Cc1sc2ccccc2c1Cl)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C16H16ClNO3S2/c17-16-12-3-1-2-4-13(12)22-14(16)5-6-15(19)18-9-11-7-8-23(20,21)10-11/h1-6,11H,7-10H2,(H,18,19)
InChIKeyFRXTZLYBEIRMMV-UHFFFAOYSA-N
XLogP3.12
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.90
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(3-chloro-1-benzothiophen-2-yl)-N-[(1,1-dioxothiolan-3-yl)methyl]prop-2-enamide with MolForge

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Related Compounds

(E)-3-(3-chloro-1-benzothiophen-2-yl)-N-(2-hydroxypropyl)prop-2-enamide
CID 78823169
ethyl N-[2-[[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]amino]ethyl]carbamate
CID 56557659
3-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-1-benzothiophene-2-carboxamide
CID 7047579
2-(2-chlorophenoxy)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]acetamide
CID 94006290
4-(2-chlorophenoxy)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]butanamide
CID 94345213
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 7721468
N-[(1,1-dioxothiolan-3-yl)methyl]-2-phenylsulfanylacetamide
CID 47156935
3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide
CID 47156867
N-[(1,1-dioxothiolan-3-yl)methyl]-2-(2-methylphenyl)acetamide
CID 47156970
1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(E)-3-phenylprop-2-enyl]urea
CID 96532288
(E)-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-phenylprop-2-enehydrazide
CID 8938629
3-[[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]amino]-2-methylbenzamide
CID 34573981

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-1-benzothiophen-2-yl)-N-[(1,1-dioxothiolan-3-yl)methyl]prop-2-enamide?
The IUPAC name of 3-(3-chloro-1-benzothiophen-2-yl)-N-[(1,1-dioxothiolan-3-yl)methyl]prop-2-enamide (CID 71942819) is 3-(3-chloro-1-benzothiophen-2-yl)-N-[(1,1-dioxothiolan-3-yl)methyl]prop-2-enamide.
What is the SMILES notation for 3-(3-chloro-1-benzothiophen-2-yl)-N-[(1,1-dioxothiolan-3-yl)methyl]prop-2-enamide?
The canonical SMILES for 3-(3-chloro-1-benzothiophen-2-yl)-N-[(1,1-dioxothiolan-3-yl)methyl]prop-2-enamide is O=C(C=Cc1sc2ccccc2c1Cl)NCC1CCS(=O)(=O)C1.
What is the InChIKey of 3-(3-chloro-1-benzothiophen-2-yl)-N-[(1,1-dioxothiolan-3-yl)methyl]prop-2-enamide?
The InChIKey is FRXTZLYBEIRMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO3S2/c17-16-12-3-1-2-4-13(12)22-14(16)5-6-15(19)18-9-11-7-8-23(20,21)10-11/h1-6,11H,7-10H2,(H,18,19).
What are the key properties of 3-(3-chloro-1-benzothiophen-2-yl)-N-[(1,1-dioxothiolan-3-yl)methyl]prop-2-enamide?
3-(3-chloro-1-benzothiophen-2-yl)-N-[(1,1-dioxothiolan-3-yl)methyl]prop-2-enamide has a molecular weight of 369.90 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-1-benzothiophen-2-yl)-N-[(1,1-dioxothiolan-3-yl)methyl]prop-2-enamide is sourced from PubChem (CID 71942819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).