N-[2-(1H-indol-3-yl)ethyl]-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C20H20N6OS — CID 125433542

IUPACN-[2-(1H-indol-3-yl)ethyl]-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(NCCc1c[nH]c2ccccc12)c1c(-n2cnnn2)sc2c1CCCC2
InChIInChI=1S/C20H20N6OS/c27-19(21-10-9-13-11-22-16-7-3-1-5-14(13)16)18-15-6-2-4-8-17(15)28-20(18)26-12-23-24-25-26/h1,3,5,7,11-12,22H,2,4,6,8-10H2,(H,21,27)
InChIKeyYBHXBSZTXGEZES-UHFFFAOYSA-N
MW392.49 g/mol
LogP3.06
Rot. Bonds5

About N-[2-(1H-indol-3-yl)ethyl]-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-[2-(1H-indol-3-yl)ethyl]-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 125433542) has the molecular formula C20H20N6OS and a molecular weight of 392.49 g/mol. Its IUPAC name is N-[2-(1H-indol-3-yl)ethyl]-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[2-(1H-indol-3-yl)ethyl]-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID125433542
Molecular FormulaC20H20N6OS
Molecular Weight392.49 g/mol
Exact Mass392.14
IUPAC NameN-[2-(1H-indol-3-yl)ethyl]-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(NCCc1c[nH]c2ccccc12)c1c(-n2cnnn2)sc2c1CCCC2
InChIInChI=1S/C20H20N6OS/c27-19(21-10-9-13-11-22-16-7-3-1-5-14(13)16)18-15-6-2-4-8-17(15)28-20(18)26-12-23-24-25-26/h1,3,5,7,11-12,22H,2,4,6,8-10H2,(H,21,27)
InChIKeyYBHXBSZTXGEZES-UHFFFAOYSA-N
XLogP3.06
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(1H-imidazol-5-yl)ethyl]-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 125433048
N-[2-(1H-indol-3-yl)ethyl]-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide
CID 46276373
N-[2-(dimethylsulfamoyl)ethyl]-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 125431275
N-(2-morpholin-4-ylethyl)-2-(tetrazol-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 125431205
1-N,4-N-bis[2-(1H-indol-3-yl)ethyl]benzene-1,4-dicarboxamide
CID 42988811
2-[2-(1H-indol-3-yl)ethylcarbamoyl]cyclohexene-1-carboxylic acid
CID 53270372
N-[2-(4-methoxyphenoxy)ethyl]-2-(tetrazol-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 125433341
N-[2-(1H-indol-3-yl)ethyl]-2,4,6-trimethylpyrimidine-5-carboxamide
CID 110853427
N-(2-ethoxyphenyl)-2-(tetrazol-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 45493458
N-(4-chlorophenyl)-2-(tetrazol-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 45491075
(2S)-N-[2-(1H-indol-3-yl)ethyl]-2-phenyl-2-(tetrazol-1-yl)acetamide
CID 95394930
N-[2-(1H-indol-3-yl)ethyl]-2-(5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-2-yl)acetamide
CID 46261613

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 125433542) is N-[2-(1H-indol-3-yl)ethyl]-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[2-(1H-indol-3-yl)ethyl]-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[2-(1H-indol-3-yl)ethyl]-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is O=C(NCCc1c[nH]c2ccccc12)c1c(-n2cnnn2)sc2c1CCCC2.
What is the InChIKey of N-[2-(1H-indol-3-yl)ethyl]-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is YBHXBSZTXGEZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6OS/c27-19(21-10-9-13-11-22-16-7-3-1-5-14(13)16)18-15-6-2-4-8-17(15)28-20(18)26-12-23-24-25-26/h1,3,5,7,11-12,22H,2,4,6,8-10H2,(H,21,27).
What are the key properties of N-[2-(1H-indol-3-yl)ethyl]-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-[2-(1H-indol-3-yl)ethyl]-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 392.49 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-indol-3-yl)ethyl]-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 125433542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).