N-(6-benzyl-3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)-2-methylsulfanylbenzamide

C23H22N3OS2+ — CID 7565026

IUPACN-(6-benzyl-3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)-2-methylsulfanylbenzamide
SMILESCSc1ccccc1C(=O)Nc1sc2c(c1C#N)CC[NH+](Cc1ccccc1)C2
InChIInChI=1S/C23H21N3OS2/c1-28-20-10-6-5-9-18(20)22(27)25-23-19(13-24)17-11-12-26(15-21(17)29-23)14-16-7-3-2-4-8-16/h2-10H,11-12,14-15H2,1H3,(H,25,27)/p+1
InChIKeyGYFZEUWURAVAFQ-UHFFFAOYSA-O
MW420.58 g/mol
LogP3.74
Rot. Bonds5

About N-(6-benzyl-3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)-2-methylsulfanylbenzamide

N-(6-benzyl-3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)-2-methylsulfanylbenzamide (PubChem CID 7565026) has the molecular formula C23H22N3OS2+ and a molecular weight of 420.58 g/mol. Its IUPAC name is N-(6-benzyl-3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)-2-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-(6-benzyl-3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)-2-methylsulfanylbenzamide
PubChem CID7565026
Molecular FormulaC23H22N3OS2+
Molecular Weight420.58 g/mol
Exact Mass420.12
IUPAC NameN-(6-benzyl-3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)-2-methylsulfanylbenzamide
SMILESCSc1ccccc1C(=O)Nc1sc2c(c1C#N)CC[NH+](Cc1ccccc1)C2
InChIInChI=1S/C23H21N3OS2/c1-28-20-10-6-5-9-18(20)22(27)25-23-19(13-24)17-11-12-26(15-21(17)29-23)14-16-7-3-2-4-8-16/h2-10H,11-12,14-15H2,1H3,(H,25,27)/p+1
InChIKeyGYFZEUWURAVAFQ-UHFFFAOYSA-O
XLogP3.74
TPSA57.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(6-benzyl-3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)-2-methylsulfanylbenzamide with MolForge

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Related Compounds

N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-methylsulfanylbenzamide
CID 7565003
1-(6-benzyl-3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)-3-phenylthiourea
CID 6969583
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylsulfanylbenzamide
CID 7578441
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide
CID 55333767
ethyl 2-[(2-methylsulfanylbenzoyl)amino]-6-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 7565041
2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 2576820
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)naphthalene-1-carboxamide;hydrate
CID 16760525
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)naphthalene-1-carboxamide
CID 924830
2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoic acid
CID 856250
N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-2-methylbenzamide
CID 43430839
N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-2-fluorobenzamide
CID 43430864
2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoate
CID 6951830

Frequently Asked Questions

What is the IUPAC name of N-(6-benzyl-3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)-2-methylsulfanylbenzamide?
The IUPAC name of N-(6-benzyl-3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)-2-methylsulfanylbenzamide (CID 7565026) is N-(6-benzyl-3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)-2-methylsulfanylbenzamide.
What is the SMILES notation for N-(6-benzyl-3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)-2-methylsulfanylbenzamide?
The canonical SMILES for N-(6-benzyl-3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)-2-methylsulfanylbenzamide is CSc1ccccc1C(=O)Nc1sc2c(c1C#N)CC[NH+](Cc1ccccc1)C2.
What is the InChIKey of N-(6-benzyl-3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)-2-methylsulfanylbenzamide?
The InChIKey is GYFZEUWURAVAFQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H21N3OS2/c1-28-20-10-6-5-9-18(20)22(27)25-23-19(13-24)17-11-12-26(15-21(17)29-23)14-16-7-3-2-4-8-16/h2-10H,11-12,14-15H2,1H3,(H,25,27)/p+1.
What are the key properties of N-(6-benzyl-3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)-2-methylsulfanylbenzamide?
N-(6-benzyl-3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)-2-methylsulfanylbenzamide has a molecular weight of 420.58 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-benzyl-3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)-2-methylsulfanylbenzamide is sourced from PubChem (CID 7565026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).