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

C20H19ClN2O2S — CID 3761403

IUPAC2-chloro-N-[3-cyano-7,7-dimethyl-5-[2-(5-methylfuran-2-yl)ethenyl]-6H-1-benzothiophen-2-yl]acetamide
SMILESCc1ccc(C=CC2=Cc3c(sc(NC(=O)CCl)c3C#N)C(C)(C)C2)o1
InChIInChI=1S/C20H19ClN2O2S/c1-12-4-6-14(25-12)7-5-13-8-15-16(11-22)19(23-17(24)10-21)26-18(15)20(2,3)9-13/h4-8H,9-10H2,1-3H3,(H,23,24)
InChIKeyAWESZRRECXKIEA-UHFFFAOYSA-N
MW386.90 g/mol
LogP5.48
Rot. Bonds4

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

2-chloro-N-[3-cyano-7,7-dimethyl-5-[2-(5-methylfuran-2-yl)ethenyl]-6H-1-benzothiophen-2-yl]acetamide (PubChem CID 3761403) has the molecular formula C20H19ClN2O2S and a molecular weight of 386.90 g/mol. Its IUPAC name is 2-chloro-N-[3-cyano-7,7-dimethyl-5-[2-(5-methylfuran-2-yl)ethenyl]-6H-1-benzothiophen-2-yl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[3-cyano-7,7-dimethyl-5-[2-(5-methylfuran-2-yl)ethenyl]-6H-1-benzothiophen-2-yl]acetamide
PubChem CID3761403
Molecular FormulaC20H19ClN2O2S
Molecular Weight386.90 g/mol
Exact Mass386.09
IUPAC Name2-chloro-N-[3-cyano-7,7-dimethyl-5-[2-(5-methylfuran-2-yl)ethenyl]-6H-1-benzothiophen-2-yl]acetamide
SMILESCc1ccc(C=CC2=Cc3c(sc(NC(=O)CCl)c3C#N)C(C)(C)C2)o1
InChIInChI=1S/C20H19ClN2O2S/c1-12-4-6-14(25-12)7-5-13-8-15-16(11-22)19(23-17(24)10-21)26-18(15)20(2,3)9-13/h4-8H,9-10H2,1-3H3,(H,23,24)
InChIKeyAWESZRRECXKIEA-UHFFFAOYSA-N
XLogP5.48
TPSA66.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.90
LogP ≤ 55.48
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

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-N-[3-cyano-7,7-dimethyl-5-[(E)-2-pyridin-2-ylethenyl]-6H-1-benzothiophen-2-yl]acetamide
CID 2369622
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-[(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-pyridin-2-ylethenyl]-6H-1-benzothiophen-2-yl]-2-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]acetamide
CID 166375509
2-amino-5-[(E)-2-(4-chlorophenyl)ethenyl]-7,7-dimethyl-6H-1-benzothiophene-3-carbonitrile
CID 10688559
(E)-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 6019967
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[methyl-[(5-methylfuran-2-yl)methyl]amino]acetamide
CID 9103649
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
[3-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-3-oxopropyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium
CID 7987722
[2-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 9010077
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]prop-2-enamide
CID 51571114

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-cyano-7,7-dimethyl-5-[2-(5-methylfuran-2-yl)ethenyl]-6H-1-benzothiophen-2-yl]acetamide?
The IUPAC name of 2-chloro-N-[3-cyano-7,7-dimethyl-5-[2-(5-methylfuran-2-yl)ethenyl]-6H-1-benzothiophen-2-yl]acetamide (CID 3761403) is 2-chloro-N-[3-cyano-7,7-dimethyl-5-[2-(5-methylfuran-2-yl)ethenyl]-6H-1-benzothiophen-2-yl]acetamide.
What is the SMILES notation for 2-chloro-N-[3-cyano-7,7-dimethyl-5-[2-(5-methylfuran-2-yl)ethenyl]-6H-1-benzothiophen-2-yl]acetamide?
The canonical SMILES for 2-chloro-N-[3-cyano-7,7-dimethyl-5-[2-(5-methylfuran-2-yl)ethenyl]-6H-1-benzothiophen-2-yl]acetamide is Cc1ccc(C=CC2=Cc3c(sc(NC(=O)CCl)c3C#N)C(C)(C)C2)o1.
What is the InChIKey of 2-chloro-N-[3-cyano-7,7-dimethyl-5-[2-(5-methylfuran-2-yl)ethenyl]-6H-1-benzothiophen-2-yl]acetamide?
The InChIKey is AWESZRRECXKIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O2S/c1-12-4-6-14(25-12)7-5-13-8-15-16(11-22)19(23-17(24)10-21)26-18(15)20(2,3)9-13/h4-8H,9-10H2,1-3H3,(H,23,24).
What are the key properties of 2-chloro-N-[3-cyano-7,7-dimethyl-5-[2-(5-methylfuran-2-yl)ethenyl]-6H-1-benzothiophen-2-yl]acetamide?
2-chloro-N-[3-cyano-7,7-dimethyl-5-[2-(5-methylfuran-2-yl)ethenyl]-6H-1-benzothiophen-2-yl]acetamide has a molecular weight of 386.90 g/mol, XLogP of 5.48, 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-[2-(5-methylfuran-2-yl)ethenyl]-6H-1-benzothiophen-2-yl]acetamide is sourced from PubChem (CID 3761403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).