N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide

C23H26N3OS+ — CID 8759252

IUPACN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide
SMILESN#Cc1c(NC(=O)CC[NH+]2CC=C(c3ccccc3)CC2)sc2c1CCCC2
InChIInChI=1S/C23H25N3OS/c24-16-20-19-8-4-5-9-21(19)28-23(20)25-22(27)12-15-26-13-10-18(11-14-26)17-6-2-1-3-7-17/h1-3,6-7,10H,4-5,8-9,11-15H2,(H,25,27)/p+1
InChIKeyXPAPCTARJITGQS-UHFFFAOYSA-O
MW392.55 g/mol
LogP3.20
Rot. Bonds5

About N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide (PubChem CID 8759252) has the molecular formula C23H26N3OS+ and a molecular weight of 392.55 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide
PubChem CID8759252
Molecular FormulaC23H26N3OS+
Molecular Weight392.55 g/mol
Exact Mass392.18
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide
SMILESN#Cc1c(NC(=O)CC[NH+]2CC=C(c3ccccc3)CC2)sc2c1CCCC2
InChIInChI=1S/C23H25N3OS/c24-16-20-19-8-4-5-9-21(19)28-23(20)25-22(27)12-15-26-13-10-18(11-14-26)17-6-2-1-3-7-17/h1-3,6-7,10H,4-5,8-9,11-15H2,(H,25,27)/p+1
InChIKeyXPAPCTARJITGQS-UHFFFAOYSA-O
XLogP3.20
TPSA57.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.55
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide with MolForge

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Related Compounds

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-ethylpiperazine-1,4-diium-1-yl)propanamide
CID 3447666
2-[[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 8759635
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,3-diphenylpropanamide
CID 3650163
N,N'-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
CID 3131765
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]propanamide
CID 8930112
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]propanamide
CID 8932644
2-(azepan-1-ium-1-yl)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide
CID 3534908
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-phenylsulfanylacetamide
CID 2970530
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 18207765
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1H-indol-2-yl)acetamide
CID 57393990
benzhydryl-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]azanium
CID 7872782

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide?
The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide (CID 8759252) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide?
The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide is N#Cc1c(NC(=O)CC[NH+]2CC=C(c3ccccc3)CC2)sc2c1CCCC2.
What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide?
The InChIKey is XPAPCTARJITGQS-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H25N3OS/c24-16-20-19-8-4-5-9-21(19)28-23(20)25-22(27)12-15-26-13-10-18(11-14-26)17-6-2-1-3-7-17/h1-3,6-7,10H,4-5,8-9,11-15H2,(H,25,27)/p+1.
What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide?
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide has a molecular weight of 392.55 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 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)-3-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide is sourced from PubChem (CID 8759252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).