[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-[(3-fluorophenyl)methyl]-methylazanium

C20H23FN3OS+ — CID 8909089

IUPAC[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-[(3-fluorophenyl)methyl]-methylazanium
SMILESC[NH+](CCC(=O)Nc1sc2c(c1C#N)CCCC2)Cc1cccc(F)c1
InChIInChI=1S/C20H22FN3OS/c1-24(13-14-5-4-6-15(21)11-14)10-9-19(25)23-20-17(12-22)16-7-2-3-8-18(16)26-20/h4-6,11H,2-3,7-10,13H2,1H3,(H,23,25)/p+1
InChIKeyDJNIMBOXXQMKFX-UHFFFAOYSA-O
MW372.49 g/mol
LogP2.68
Rot. Bonds6

About [3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-[(3-fluorophenyl)methyl]-methylazanium

[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-[(3-fluorophenyl)methyl]-methylazanium (PubChem CID 8909089) has the molecular formula C20H23FN3OS+ and a molecular weight of 372.49 g/mol. Its IUPAC name is [3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-[(3-fluorophenyl)methyl]-methylazanium.

Molecular Properties

Compound Name[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-[(3-fluorophenyl)methyl]-methylazanium
PubChem CID8909089
Molecular FormulaC20H23FN3OS+
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-[(3-fluorophenyl)methyl]-methylazanium
SMILESC[NH+](CCC(=O)Nc1sc2c(c1C#N)CCCC2)Cc1cccc(F)c1
InChIInChI=1S/C20H22FN3OS/c1-24(13-14-5-4-6-15(21)11-14)10-9-19(25)23-20-17(12-22)16-7-2-3-8-18(16)26-20/h4-6,11H,2-3,7-10,13H2,1H3,(H,23,25)/p+1
InChIKeyDJNIMBOXXQMKFX-UHFFFAOYSA-O
XLogP2.68
TPSA57.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-[(3-fluorophenyl)methyl]-methylazanium with MolForge

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Related Compounds

[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-[[4-(difluoromethoxy)phenyl]methyl]-methylazanium
CID 9023775
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium
CID 2698257
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-fluorophenyl)propanamide
CID 19591053
[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
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-fluorophenyl)acetamide
CID 7597202
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-fluorobenzamide
CID 903396
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-methylphenyl)propanamide
CID 57399213
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium
CID 9028873
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylpropanamide
CID 27653235
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-phenylpropanamide
CID 759528
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium
CID 8798780
N,N'-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
CID 3131765

Frequently Asked Questions

What is the IUPAC name of [3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-[(3-fluorophenyl)methyl]-methylazanium?
The IUPAC name of [3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-[(3-fluorophenyl)methyl]-methylazanium (CID 8909089) is [3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-[(3-fluorophenyl)methyl]-methylazanium.
What is the SMILES notation for [3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-[(3-fluorophenyl)methyl]-methylazanium?
The canonical SMILES for [3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-[(3-fluorophenyl)methyl]-methylazanium is C[NH+](CCC(=O)Nc1sc2c(c1C#N)CCCC2)Cc1cccc(F)c1.
What is the InChIKey of [3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-[(3-fluorophenyl)methyl]-methylazanium?
The InChIKey is DJNIMBOXXQMKFX-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H22FN3OS/c1-24(13-14-5-4-6-15(21)11-14)10-9-19(25)23-20-17(12-22)16-7-2-3-8-18(16)26-20/h4-6,11H,2-3,7-10,13H2,1H3,(H,23,25)/p+1.
What are the key properties of [3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-[(3-fluorophenyl)methyl]-methylazanium?
[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-[(3-fluorophenyl)methyl]-methylazanium has a molecular weight of 372.49 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-[(3-fluorophenyl)methyl]-methylazanium is sourced from PubChem (CID 8909089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).