N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1H-indol-3-yl)-2-oxoacetamide

C19H15N3O2S — CID 3258353

IUPACN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1H-indol-3-yl)-2-oxoacetamide
SMILESN#Cc1c(NC(=O)C(=O)c2c[nH]c3ccccc23)sc2c1CCCC2
InChIInChI=1S/C19H15N3O2S/c20-9-13-12-6-2-4-8-16(12)25-19(13)22-18(24)17(23)14-10-21-15-7-3-1-5-11(14)15/h1,3,5,7,10,21H,2,4,6,8H2,(H,22,24)
InChIKeyUCQJLQPDZGJTMB-UHFFFAOYSA-N
MW349.42 g/mol
LogP3.80
Rot. Bonds3

About N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1H-indol-3-yl)-2-oxoacetamide

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1H-indol-3-yl)-2-oxoacetamide (PubChem CID 3258353) has the molecular formula C19H15N3O2S and a molecular weight of 349.42 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1H-indol-3-yl)-2-oxoacetamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1H-indol-3-yl)-2-oxoacetamide
PubChem CID3258353
Molecular FormulaC19H15N3O2S
Molecular Weight349.42 g/mol
Exact Mass349.09
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1H-indol-3-yl)-2-oxoacetamide
SMILESN#Cc1c(NC(=O)C(=O)c2c[nH]c3ccccc23)sc2c1CCCC2
InChIInChI=1S/C19H15N3O2S/c20-9-13-12-6-2-4-8-16(12)25-19(13)22-18(24)17(23)14-10-21-15-7-3-1-5-11(14)15/h1,3,5,7,10,21H,2,4,6,8H2,(H,22,24)
InChIKeyUCQJLQPDZGJTMB-UHFFFAOYSA-N
XLogP3.80
TPSA85.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1H-indol-3-yl)-2-oxoacetamide?
The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1H-indol-3-yl)-2-oxoacetamide (CID 3258353) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1H-indol-3-yl)-2-oxoacetamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1H-indol-3-yl)-2-oxoacetamide?
The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1H-indol-3-yl)-2-oxoacetamide is N#Cc1c(NC(=O)C(=O)c2c[nH]c3ccccc23)sc2c1CCCC2.
What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1H-indol-3-yl)-2-oxoacetamide?
The InChIKey is UCQJLQPDZGJTMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O2S/c20-9-13-12-6-2-4-8-16(12)25-19(13)22-18(24)17(23)14-10-21-15-7-3-1-5-11(14)15/h1,3,5,7,10,21H,2,4,6,8H2,(H,22,24).
What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1H-indol-3-yl)-2-oxoacetamide?
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1H-indol-3-yl)-2-oxoacetamide has a molecular weight of 349.42 g/mol, XLogP of 3.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 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-(1H-indol-3-yl)-2-oxoacetamide is sourced from PubChem (CID 3258353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).