N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide

C17H17N3O2S2 — CID 4593762

IUPACN-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESCC1CCc2c(sc(NC(=O)CSc3cccc[n+]3[O-])c2C#N)C1
InChIInChI=1S/C17H17N3O2S2/c1-11-5-6-12-13(9-18)17(24-14(12)8-11)19-15(21)10-23-16-4-2-3-7-20(16)22/h2-4,7,11H,5-6,8,10H2,1H3,(H,19,21)
InChIKeyPTQKRKFORDYLOM-UHFFFAOYSA-N
MW359.48 g/mol
LogP3.11
Rot. Bonds4

About N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide

N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (PubChem CID 4593762) has the molecular formula C17H17N3O2S2 and a molecular weight of 359.48 g/mol. Its IUPAC name is N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
PubChem CID4593762
Molecular FormulaC17H17N3O2S2
Molecular Weight359.48 g/mol
Exact Mass359.08
IUPAC NameN-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESCC1CCc2c(sc(NC(=O)CSc3cccc[n+]3[O-])c2C#N)C1
InChIInChI=1S/C17H17N3O2S2/c1-11-5-6-12-13(9-18)17(24-14(12)8-11)19-15(21)10-23-16-4-2-3-7-20(16)22/h2-4,7,11H,5-6,8,10H2,1H3,(H,19,21)
InChIKeyPTQKRKFORDYLOM-UHFFFAOYSA-N
XLogP3.11
TPSA79.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.48
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-phenylsulfanylacetamide
CID 730376
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,3-diphenylpropanamide
CID 2399681
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-phenylpropanamide
CID 903123
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 2257888
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-phenylbutanamide
CID 3450918
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-thiophen-2-ylacetamide
CID 28692888
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide
CID 18283567
2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 40591489
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 3448514
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 41152645
(E)-N-[3-[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 18909136
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-methylpyridin-1-ium-1-yl)acetamide
CID 8827123

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The IUPAC name of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (CID 4593762) is N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The canonical SMILES for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is CC1CCc2c(sc(NC(=O)CSc3cccc[n+]3[O-])c2C#N)C1.
What is the InChIKey of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The InChIKey is PTQKRKFORDYLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S2/c1-11-5-6-12-13(9-18)17(24-14(12)8-11)19-15(21)10-23-16-4-2-3-7-20(16)22/h2-4,7,11H,5-6,8,10H2,1H3,(H,19,21).
What are the key properties of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide has a molecular weight of 359.48 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is sourced from PubChem (CID 4593762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).