N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-hydroxyethylamino)acetamide

C13H17N3O2S — CID 82358522

IUPACN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-hydroxyethylamino)acetamide
SMILESN#Cc1c(NC(=O)CNCCO)sc2c1CCCC2
InChIInChI=1S/C13H17N3O2S/c14-7-10-9-3-1-2-4-11(9)19-13(10)16-12(18)8-15-5-6-17/h15,17H,1-6,8H2,(H,16,18)
InChIKeyIDNHYNCAQLUEJJ-UHFFFAOYSA-N
MW279.37 g/mol
LogP1.02
Rot. Bonds5

About N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-hydroxyethylamino)acetamide

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-hydroxyethylamino)acetamide (PubChem CID 82358522) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-hydroxyethylamino)acetamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-hydroxyethylamino)acetamide
PubChem CID82358522
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-hydroxyethylamino)acetamide
SMILESN#Cc1c(NC(=O)CNCCO)sc2c1CCCC2
InChIInChI=1S/C13H17N3O2S/c14-7-10-9-3-1-2-4-11(9)19-13(10)16-12(18)8-15-5-6-17/h15,17H,1-6,8H2,(H,16,18)
InChIKeyIDNHYNCAQLUEJJ-UHFFFAOYSA-N
XLogP1.02
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(prop-2-enylamino)acetamide
CID 78908505
N,N'-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
CID 3131765
2-(azocan-1-yl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 8583837
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-(1,3-dioxan-2-yl)acetamide
CID 154756416
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)hexanamide
CID 4134135
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)dec-9-enamide
CID 3112655
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-[methyl(methylsulfonyl)amino]acetamide
CID 75414435
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-methoxyacetamide
CID 60718422
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-fluorophenyl)acetamide
CID 7597202
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)heptanamide
CID 3334122
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(dipropylamino)propanamide
CID 34599896

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-hydroxyethylamino)acetamide?
The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-hydroxyethylamino)acetamide (CID 82358522) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-hydroxyethylamino)acetamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-hydroxyethylamino)acetamide?
The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-hydroxyethylamino)acetamide is N#Cc1c(NC(=O)CNCCO)sc2c1CCCC2.
What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-hydroxyethylamino)acetamide?
The InChIKey is IDNHYNCAQLUEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c14-7-10-9-3-1-2-4-11(9)19-13(10)16-12(18)8-15-5-6-17/h15,17H,1-6,8H2,(H,16,18).
What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-hydroxyethylamino)acetamide?
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-hydroxyethylamino)acetamide has a molecular weight of 279.37 g/mol, XLogP of 1.02, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-hydroxyethylamino)acetamide is sourced from PubChem (CID 82358522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).