N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-fluorophenyl)sulfonylacetamide

C18H17FN2O3S2 — CID 43980658

IUPACN-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-fluorophenyl)sulfonylacetamide
SMILESCC1CCc2c(sc(NC(=O)CS(=O)(=O)c3ccc(F)cc3)c2C#N)C1
InChIInChI=1S/C18H17FN2O3S2/c1-11-2-7-14-15(9-20)18(25-16(14)8-11)21-17(22)10-26(23,24)13-5-3-12(19)4-6-13/h3-6,11H,2,7-8,10H2,1H3,(H,21,22)
InChIKeyCCUKDGHFNXHKNL-UHFFFAOYSA-N
MW392.48 g/mol
LogP3.30
Rot. Bonds4

About N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-fluorophenyl)sulfonylacetamide

N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-fluorophenyl)sulfonylacetamide (PubChem CID 43980658) has the molecular formula C18H17FN2O3S2 and a molecular weight of 392.48 g/mol. Its IUPAC name is N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-fluorophenyl)sulfonylacetamide.

Molecular Properties

Compound NameN-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-fluorophenyl)sulfonylacetamide
PubChem CID43980658
Molecular FormulaC18H17FN2O3S2
Molecular Weight392.48 g/mol
Exact Mass392.07
IUPAC NameN-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-fluorophenyl)sulfonylacetamide
SMILESCC1CCc2c(sc(NC(=O)CS(=O)(=O)c3ccc(F)cc3)c2C#N)C1
InChIInChI=1S/C18H17FN2O3S2/c1-11-2-7-14-15(9-20)18(25-16(14)8-11)21-17(22)10-26(23,24)13-5-3-12(19)4-6-13/h3-6,11H,2,7-8,10H2,1H3,(H,21,22)
InChIKeyCCUKDGHFNXHKNL-UHFFFAOYSA-N
XLogP3.30
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-fluorophenyl)sulfonylacetamide with MolForge

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Related Compounds

N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-fluorophenoxy)acetamide
CID 2104954
4-(4-chlorophenyl)sulfonyl-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide
CID 16800242
[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9253537
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetamide
CID 41139136
1-[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]pyridin-1-ium-3-carboxamide
CID 8831701
ethyl 3-cyano-2-[[2-(4-fluorophenyl)sulfonylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 41151818
4-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
CID 745671
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetamide
CID 24615922
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-phenylpropanamide
CID 903123
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-propan-2-ylsulfonylbenzamide
CID 41427909
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-methylpyridin-1-ium-1-yl)acetamide
CID 8827123
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methylphenyl)sulfonylacetamide
CID 7543767

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-fluorophenyl)sulfonylacetamide?
The IUPAC name of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-fluorophenyl)sulfonylacetamide (CID 43980658) is N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-fluorophenyl)sulfonylacetamide.
What is the SMILES notation for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-fluorophenyl)sulfonylacetamide?
The canonical SMILES for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-fluorophenyl)sulfonylacetamide is CC1CCc2c(sc(NC(=O)CS(=O)(=O)c3ccc(F)cc3)c2C#N)C1.
What is the InChIKey of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-fluorophenyl)sulfonylacetamide?
The InChIKey is CCUKDGHFNXHKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O3S2/c1-11-2-7-14-15(9-20)18(25-16(14)8-11)21-17(22)10-26(23,24)13-5-3-12(19)4-6-13/h3-6,11H,2,7-8,10H2,1H3,(H,21,22).
What are the key properties of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-fluorophenyl)sulfonylacetamide?
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-fluorophenyl)sulfonylacetamide has a molecular weight of 392.48 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-fluorophenyl)sulfonylacetamide is sourced from PubChem (CID 43980658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).