2-chloro-N-[3-cyano-7,7-dimethyl-5-[(E)-2-pyridin-2-ylethenyl]-6H-1-benzothiophen-2-yl]acetamide

C20H18ClN3OS — CID 2369622

IUPAC2-chloro-N-[3-cyano-7,7-dimethyl-5-[(E)-2-pyridin-2-ylethenyl]-6H-1-benzothiophen-2-yl]acetamide
SMILESCC1(C)CC(/C=C/c2ccccn2)=Cc2c1sc(NC(=O)CCl)c2C#N
InChIInChI=1S/C20H18ClN3OS/c1-20(2)10-13(6-7-14-5-3-4-8-23-14)9-15-16(12-22)19(26-18(15)20)24-17(25)11-21/h3-9H,10-11H2,1-2H3,(H,24,25)/b7-6+
InChIKeyGWXDPTMXICDLKH-VOTSOKGWSA-N
MW383.90 g/mol
LogP4.97
Rot. Bonds4

About 2-chloro-N-[3-cyano-7,7-dimethyl-5-[(E)-2-pyridin-2-ylethenyl]-6H-1-benzothiophen-2-yl]acetamide

2-chloro-N-[3-cyano-7,7-dimethyl-5-[(E)-2-pyridin-2-ylethenyl]-6H-1-benzothiophen-2-yl]acetamide (PubChem CID 2369622) has the molecular formula C20H18ClN3OS and a molecular weight of 383.90 g/mol. Its IUPAC name is 2-chloro-N-[3-cyano-7,7-dimethyl-5-[(E)-2-pyridin-2-ylethenyl]-6H-1-benzothiophen-2-yl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[3-cyano-7,7-dimethyl-5-[(E)-2-pyridin-2-ylethenyl]-6H-1-benzothiophen-2-yl]acetamide
PubChem CID2369622
Molecular FormulaC20H18ClN3OS
Molecular Weight383.90 g/mol
Exact Mass383.09
IUPAC Name2-chloro-N-[3-cyano-7,7-dimethyl-5-[(E)-2-pyridin-2-ylethenyl]-6H-1-benzothiophen-2-yl]acetamide
SMILESCC1(C)CC(/C=C/c2ccccn2)=Cc2c1sc(NC(=O)CCl)c2C#N
InChIInChI=1S/C20H18ClN3OS/c1-20(2)10-13(6-7-14-5-3-4-8-23-14)9-15-16(12-22)19(26-18(15)20)24-17(25)11-21/h3-9H,10-11H2,1-2H3,(H,24,25)/b7-6+
InChIKeyGWXDPTMXICDLKH-VOTSOKGWSA-N
XLogP4.97
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.90
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[3-cyano-7,7-dimethyl-5-[2-(5-methylfuran-2-yl)ethenyl]-6H-1-benzothiophen-2-yl]acetamide
CID 3761403
N-[3-cyano-7,7-dimethyl-5-[(E)-2-pyridin-2-ylethenyl]-6H-1-benzothiophen-2-yl]-2-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]acetamide
CID 166375509
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-cyano-5-[(E)-2-(4-ethoxyphenyl)ethenyl]-7,7-dimethyl-6H-1-benzothiophen-2-yl]acetamide
CID 2099550
N-[3-cyano-7,7-dimethyl-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-6H-1-benzothiophen-2-yl]-2-(5-nitro-2-oxo-1-pyridinyl)acetamide
CID 38895869
2-chloro-5-[[5-[(Z)-2-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)ethenyl]-3-cyano-7,7-dimethyl-6H-1-benzothiophen-2-yl]sulfamoyl]benzoic acid
CID 10886755
2-amino-5-[(E)-2-(4-chlorophenyl)ethenyl]-7,7-dimethyl-6H-1-benzothiophene-3-carbonitrile
CID 10688559
N-[3-cyano-7,7-dimethyl-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-6H-1-benzothiophen-2-yl]-2-[3-methyl-4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]acetamide
CID 155968065
2-chloro-N-[4-chloro-2-[(2-chloroacetyl)amino]-8-cyano-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]acetamide
CID 15180057
(E)-N-(6-butanoyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-3-pyridin-2-ylprop-2-enamide
CID 69111948
N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-2-yl)-2-(2-methylphenoxy)acetamide
CID 7315835
N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)-2-(2-methylphenoxy)acetamide
CID 1420660
N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-2-pyridin-2-ylacetamide
CID 43599763

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-cyano-7,7-dimethyl-5-[(E)-2-pyridin-2-ylethenyl]-6H-1-benzothiophen-2-yl]acetamide?
The IUPAC name of 2-chloro-N-[3-cyano-7,7-dimethyl-5-[(E)-2-pyridin-2-ylethenyl]-6H-1-benzothiophen-2-yl]acetamide (CID 2369622) is 2-chloro-N-[3-cyano-7,7-dimethyl-5-[(E)-2-pyridin-2-ylethenyl]-6H-1-benzothiophen-2-yl]acetamide.
What is the SMILES notation for 2-chloro-N-[3-cyano-7,7-dimethyl-5-[(E)-2-pyridin-2-ylethenyl]-6H-1-benzothiophen-2-yl]acetamide?
The canonical SMILES for 2-chloro-N-[3-cyano-7,7-dimethyl-5-[(E)-2-pyridin-2-ylethenyl]-6H-1-benzothiophen-2-yl]acetamide is CC1(C)CC(/C=C/c2ccccn2)=Cc2c1sc(NC(=O)CCl)c2C#N.
What is the InChIKey of 2-chloro-N-[3-cyano-7,7-dimethyl-5-[(E)-2-pyridin-2-ylethenyl]-6H-1-benzothiophen-2-yl]acetamide?
The InChIKey is GWXDPTMXICDLKH-VOTSOKGWSA-N. The full InChI is InChI=1S/C20H18ClN3OS/c1-20(2)10-13(6-7-14-5-3-4-8-23-14)9-15-16(12-22)19(26-18(15)20)24-17(25)11-21/h3-9H,10-11H2,1-2H3,(H,24,25)/b7-6+.
What are the key properties of 2-chloro-N-[3-cyano-7,7-dimethyl-5-[(E)-2-pyridin-2-ylethenyl]-6H-1-benzothiophen-2-yl]acetamide?
2-chloro-N-[3-cyano-7,7-dimethyl-5-[(E)-2-pyridin-2-ylethenyl]-6H-1-benzothiophen-2-yl]acetamide has a molecular weight of 383.90 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-cyano-7,7-dimethyl-5-[(E)-2-pyridin-2-ylethenyl]-6H-1-benzothiophen-2-yl]acetamide is sourced from PubChem (CID 2369622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).