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

C17H15FN2OS — CID 7597202

IUPACN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-fluorophenyl)acetamide
SMILESN#Cc1c(NC(=O)Cc2ccc(F)cc2)sc2c1CCCC2
InChIInChI=1S/C17H15FN2OS/c18-12-7-5-11(6-8-12)9-16(21)20-17-14(10-19)13-3-1-2-4-15(13)22-17/h5-8H,1-4,9H2,(H,20,21)
InChIKeyUFTOCCAOUKVFAO-UHFFFAOYSA-N
MW314.38 g/mol
LogP3.82
Rot. Bonds3

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

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-fluorophenyl)acetamide (PubChem CID 7597202) has the molecular formula C17H15FN2OS and a molecular weight of 314.38 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-fluorophenyl)acetamide
PubChem CID7597202
Molecular FormulaC17H15FN2OS
Molecular Weight314.38 g/mol
Exact Mass314.09
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-fluorophenyl)acetamide
SMILESN#Cc1c(NC(=O)Cc2ccc(F)cc2)sc2c1CCCC2
InChIInChI=1S/C17H15FN2OS/c18-12-7-5-11(6-8-12)9-16(21)20-17-14(10-19)13-3-1-2-4-15(13)22-17/h5-8H,1-4,9H2,(H,20,21)
InChIKeyUFTOCCAOUKVFAO-UHFFFAOYSA-N
XLogP3.82
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-fluorophenyl)propanamide
CID 19591053
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-fluorobenzamide
CID 674789
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(4-nitrophenyl)acetamide
CID 4081891
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-fluorobenzoate
CID 7478267
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 22195895
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-ethylsulfanylphenyl)acetamide
CID 41126618
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]acetamide
CID 26649156
N,N'-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
CID 3131765
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]acetate
CID 2434099
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-phenylpropanamide
CID 759528
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[4-(4-fluorophenyl)piperazin-1-yl]propanamide
CID 8703871
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(4-fluorophenyl)prop-2-enoate
CID 3933795

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-fluorophenyl)acetamide (CID 7597202) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-fluorophenyl)acetamide is N#Cc1c(NC(=O)Cc2ccc(F)cc2)sc2c1CCCC2.
What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-fluorophenyl)acetamide?
The InChIKey is UFTOCCAOUKVFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2OS/c18-12-7-5-11(6-8-12)9-16(21)20-17-14(10-19)13-3-1-2-4-15(13)22-17/h5-8H,1-4,9H2,(H,20,21).
What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-fluorophenyl)acetamide?
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-fluorophenyl)acetamide has a molecular weight of 314.38 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 7597202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).