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

C20H17N3O2S — CID 5158339

IUPACN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3-formylindol-1-yl)acetamide
SMILESN#Cc1c(NC(=O)Cn2cc(C=O)c3ccccc32)sc2c1CCCC2
InChIInChI=1S/C20H17N3O2S/c21-9-16-15-6-2-4-8-18(15)26-20(16)22-19(25)11-23-10-13(12-24)14-5-1-3-7-17(14)23/h1,3,5,7,10,12H,2,4,6,8,11H2,(H,22,25)
InChIKeyBBVDQYMBFSAOGH-UHFFFAOYSA-N
MW363.44 g/mol
LogP3.90
Rot. Bonds4

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

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3-formylindol-1-yl)acetamide (PubChem CID 5158339) has the molecular formula C20H17N3O2S and a molecular weight of 363.44 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3-formylindol-1-yl)acetamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3-formylindol-1-yl)acetamide
PubChem CID5158339
Molecular FormulaC20H17N3O2S
Molecular Weight363.44 g/mol
Exact Mass363.10
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3-formylindol-1-yl)acetamide
SMILESN#Cc1c(NC(=O)Cn2cc(C=O)c3ccccc32)sc2c1CCCC2
InChIInChI=1S/C20H17N3O2S/c21-9-16-15-6-2-4-8-18(15)26-20(16)22-19(25)11-23-10-13(12-24)14-5-1-3-7-17(14)23/h1,3,5,7,10,12H,2,4,6,8,11H2,(H,22,25)
InChIKeyBBVDQYMBFSAOGH-UHFFFAOYSA-N
XLogP3.90
TPSA74.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-phenylsulfanylacetamide
CID 2970530
N-(4-cyanophenyl)-2-(3-formylindol-1-yl)acetamide
CID 4171162
N,N'-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
CID 3131765
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-phenylpropanamide
CID 759528
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 38966786
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(3,4-dihydro-2H-quinolin-1-yl)acetamide
CID 2461974
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-tetrahydro-1-benzothiophen-2-yl)-3,3-diphenylpropanamide
CID 3650163
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 16518003
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-pyridin-2-ylsulfanylacetamide
CID 684871
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)naphthalene-1-carboxamide;hydrate
CID 16760525
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-quinazolin-4-ylsulfanylacetamide
CID 2362330

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3-formylindol-1-yl)acetamide?
The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3-formylindol-1-yl)acetamide (CID 5158339) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3-formylindol-1-yl)acetamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3-formylindol-1-yl)acetamide?
The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3-formylindol-1-yl)acetamide is N#Cc1c(NC(=O)Cn2cc(C=O)c3ccccc32)sc2c1CCCC2.
What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3-formylindol-1-yl)acetamide?
The InChIKey is BBVDQYMBFSAOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2S/c21-9-16-15-6-2-4-8-18(15)26-20(16)22-19(25)11-23-10-13(12-24)14-5-1-3-7-17(14)23/h1,3,5,7,10,12H,2,4,6,8,11H2,(H,22,25).
What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3-formylindol-1-yl)acetamide?
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3-formylindol-1-yl)acetamide has a molecular weight of 363.44 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 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-(3-formylindol-1-yl)acetamide is sourced from PubChem (CID 5158339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).