3-(2-chloro-3-pyridinyl)-2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)prop-2-enamide

C17H10ClN3O3S — CID 118571056

IUPAC3-(2-chloro-3-pyridinyl)-2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)prop-2-enamide
SMILESN#CC(=Cc1cccnc1Cl)C(=O)Nc1ccc2c(c1)S(=O)(=O)C=C2
InChIInChI=1S/C17H10ClN3O3S/c18-16-12(2-1-6-20-16)8-13(10-19)17(22)21-14-4-3-11-5-7-25(23,24)15(11)9-14/h1-9H,(H,21,22)
InChIKeySSBAZPKIOPBFJL-UHFFFAOYSA-N
MW371.81 g/mol
LogP3.04
Rot. Bonds3

About 3-(2-chloro-3-pyridinyl)-2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)prop-2-enamide

3-(2-chloro-3-pyridinyl)-2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)prop-2-enamide (PubChem CID 118571056) has the molecular formula C17H10ClN3O3S and a molecular weight of 371.81 g/mol. Its IUPAC name is 3-(2-chloro-3-pyridinyl)-2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)prop-2-enamide.

Molecular Properties

Compound Name3-(2-chloro-3-pyridinyl)-2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)prop-2-enamide
PubChem CID118571056
Molecular FormulaC17H10ClN3O3S
Molecular Weight371.81 g/mol
Exact Mass371.01
IUPAC Name3-(2-chloro-3-pyridinyl)-2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)prop-2-enamide
SMILESN#CC(=Cc1cccnc1Cl)C(=O)Nc1ccc2c(c1)S(=O)(=O)C=C2
InChIInChI=1S/C17H10ClN3O3S/c18-16-12(2-1-6-20-16)8-13(10-19)17(22)21-14-4-3-11-5-7-25(23,24)15(11)9-14/h1-9H,(H,21,22)
InChIKeySSBAZPKIOPBFJL-UHFFFAOYSA-N
XLogP3.04
TPSA99.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.81
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-(2-chloro-3-pyridinyl)-2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)-3-(2-fluorophenyl)prop-2-enamide
CID 118571106
(E)-2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)-3-(2-methoxyphenyl)prop-2-enamide
CID 77107180
3-(3-chlorophenyl)-2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)prop-2-enamide
CID 118571088
(Z)-2-cyano-3-(2,6-difluorophenyl)-N-(1,1-dioxo-1-benzothiophen-6-yl)prop-2-enamide
CID 118571059
(E)-2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)-3-(4-hydroxyphenyl)prop-2-enamide
CID 77107179
(E)-2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)-3-(4-methylphenyl)prop-2-enamide
CID 118583145
2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)-3-(3-fluorophenyl)prop-2-enamide
CID 118571080
(E)-2-cyano-3-(5-cyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(1,1-dioxo-1-benzothiophen-6-yl)prop-2-enamide
CID 129179579
(Z)-2-cyano-3-(5-cyano-1H-indol-3-yl)-N-(1,1-dioxo-1-benzothiophen-6-yl)prop-2-enamide
CID 118571098
2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 118571073
(Z)-2-cyano-3-cyclohexyl-N-(1,1-dioxo-1-benzothiophen-6-yl)prop-2-enamide
CID 118571077
(E)-N-(4-chlorophenyl)-2-cyano-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 6859436

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-3-pyridinyl)-2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)prop-2-enamide?
The IUPAC name of 3-(2-chloro-3-pyridinyl)-2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)prop-2-enamide (CID 118571056) is 3-(2-chloro-3-pyridinyl)-2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)prop-2-enamide.
What is the SMILES notation for 3-(2-chloro-3-pyridinyl)-2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)prop-2-enamide?
The canonical SMILES for 3-(2-chloro-3-pyridinyl)-2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)prop-2-enamide is N#CC(=Cc1cccnc1Cl)C(=O)Nc1ccc2c(c1)S(=O)(=O)C=C2.
What is the InChIKey of 3-(2-chloro-3-pyridinyl)-2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)prop-2-enamide?
The InChIKey is SSBAZPKIOPBFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClN3O3S/c18-16-12(2-1-6-20-16)8-13(10-19)17(22)21-14-4-3-11-5-7-25(23,24)15(11)9-14/h1-9H,(H,21,22).
What are the key properties of 3-(2-chloro-3-pyridinyl)-2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)prop-2-enamide?
3-(2-chloro-3-pyridinyl)-2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)prop-2-enamide has a molecular weight of 371.81 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-3-pyridinyl)-2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)prop-2-enamide is sourced from PubChem (CID 118571056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).