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

C21H24F2N3O2S+ — CID 9023775

IUPAC[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-[[4-(difluoromethoxy)phenyl]methyl]-methylazanium
SMILESC[NH+](CCC(=O)Nc1sc2c(c1C#N)CCCC2)Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C21H23F2N3O2S/c1-26(13-14-6-8-15(9-7-14)28-21(22)23)11-10-19(27)25-20-17(12-24)16-4-2-3-5-18(16)29-20/h6-9,21H,2-5,10-11,13H2,1H3,(H,25,27)/p+1
InChIKeyCNKBSMJPQQGKKE-UHFFFAOYSA-O
MW420.51 g/mol
LogP3.14
Rot. Bonds8

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

[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-[[4-(difluoromethoxy)phenyl]methyl]-methylazanium (PubChem CID 9023775) has the molecular formula C21H24F2N3O2S+ and a molecular weight of 420.51 g/mol. Its IUPAC name is [3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-[[4-(difluoromethoxy)phenyl]methyl]-methylazanium.

Molecular Properties

Compound Name[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-[[4-(difluoromethoxy)phenyl]methyl]-methylazanium
PubChem CID9023775
Molecular FormulaC21H24F2N3O2S+
Molecular Weight420.51 g/mol
Exact Mass420.16
IUPAC Name[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-[[4-(difluoromethoxy)phenyl]methyl]-methylazanium
SMILESC[NH+](CCC(=O)Nc1sc2c(c1C#N)CCCC2)Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C21H23F2N3O2S/c1-26(13-14-6-8-15(9-7-14)28-21(22)23)11-10-19(27)25-20-17(12-24)16-4-2-3-5-18(16)29-20/h6-9,21H,2-5,10-11,13H2,1H3,(H,25,27)/p+1
InChIKeyCNKBSMJPQQGKKE-UHFFFAOYSA-O
XLogP3.14
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-[[4-(difluoromethoxy)phenyl]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]-[(3-fluorophenyl)methyl]-methylazanium
CID 8909089
[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-5,6-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-(difluoromethoxy)benzamide
CID 3461304
[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
N,N'-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
CID 3131765
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide
CID 8907459
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-fluorophenyl)acetamide
CID 7597202
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(4-ethoxyphenyl)methyl-methylamino]propanamide
CID 8799132
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-phenylpropanamide
CID 759528
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(difluoromethoxy)-3-ethoxybenzamide
CID 4867897

Frequently Asked Questions

What is the IUPAC name of [3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-[[4-(difluoromethoxy)phenyl]methyl]-methylazanium?
The IUPAC name of [3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-[[4-(difluoromethoxy)phenyl]methyl]-methylazanium (CID 9023775) is [3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-[[4-(difluoromethoxy)phenyl]methyl]-methylazanium.
What is the SMILES notation for [3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-[[4-(difluoromethoxy)phenyl]methyl]-methylazanium?
The canonical SMILES for [3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-[[4-(difluoromethoxy)phenyl]methyl]-methylazanium is C[NH+](CCC(=O)Nc1sc2c(c1C#N)CCCC2)Cc1ccc(OC(F)F)cc1.
What is the InChIKey of [3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-[[4-(difluoromethoxy)phenyl]methyl]-methylazanium?
The InChIKey is CNKBSMJPQQGKKE-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H23F2N3O2S/c1-26(13-14-6-8-15(9-7-14)28-21(22)23)11-10-19(27)25-20-17(12-24)16-4-2-3-5-18(16)29-20/h6-9,21H,2-5,10-11,13H2,1H3,(H,25,27)/p+1.
What are the key properties of [3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-[[4-(difluoromethoxy)phenyl]methyl]-methylazanium?
[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-[[4-(difluoromethoxy)phenyl]methyl]-methylazanium has a molecular weight of 420.51 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 4 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]-[[4-(difluoromethoxy)phenyl]methyl]-methylazanium is sourced from PubChem (CID 9023775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).