N-(2-bromophenyl)-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C16H14BrN5OS — CID 51045002

IUPACN-(2-bromophenyl)-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(Nc1ccccc1Br)c1c(-n2cnnn2)sc2c1CCCC2
InChIInChI=1S/C16H14BrN5OS/c17-11-6-2-3-7-12(11)19-15(23)14-10-5-1-4-8-13(10)24-16(14)22-9-18-20-21-22/h2-3,6-7,9H,1,4-5,8H2,(H,19,23)
InChIKeyUWAMHEQBCSNALC-UHFFFAOYSA-N
MW404.29 g/mol
LogP3.62
Rot. Bonds3

About N-(2-bromophenyl)-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-(2-bromophenyl)-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 51045002) has the molecular formula C16H14BrN5OS and a molecular weight of 404.29 g/mol. Its IUPAC name is N-(2-bromophenyl)-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(2-bromophenyl)-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID51045002
Molecular FormulaC16H14BrN5OS
Molecular Weight404.29 g/mol
Exact Mass403.01
IUPAC NameN-(2-bromophenyl)-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(Nc1ccccc1Br)c1c(-n2cnnn2)sc2c1CCCC2
InChIInChI=1S/C16H14BrN5OS/c17-11-6-2-3-7-12(11)19-15(23)14-10-5-1-4-8-13(10)24-16(14)22-9-18-20-21-22/h2-3,6-7,9H,1,4-5,8H2,(H,19,23)
InChIKeyUWAMHEQBCSNALC-UHFFFAOYSA-N
XLogP3.62
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.29
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
N-(3-hydroxyphenyl)-2-(tetrazol-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 45493298
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(tetrazol-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 125433881
N-[2-(1H-indol-3-yl)ethyl]-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 125433542
N-[2-(dimethylsulfamoyl)ethyl]-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 125431275
N-(1H-benzimidazol-2-ylmethyl)-2-(tetrazol-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 125433835
N-(2-morpholin-4-ylethyl)-2-(tetrazol-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 125431205
N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]-2-(tetrazol-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 125432534
N-[2-(1H-imidazol-5-yl)ethyl]-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 125433048
N-[2-(4-methoxyphenoxy)ethyl]-2-(tetrazol-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 125433341
ethyl 2-[2-[[2-(tetrazol-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate
CID 45493676

Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(2-bromophenyl)-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 51045002) is N-(2-bromophenyl)-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(2-bromophenyl)-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(2-bromophenyl)-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is O=C(Nc1ccccc1Br)c1c(-n2cnnn2)sc2c1CCCC2.
What is the InChIKey of N-(2-bromophenyl)-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is UWAMHEQBCSNALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN5OS/c17-11-6-2-3-7-12(11)19-15(23)14-10-5-1-4-8-13(10)24-16(14)22-9-18-20-21-22/h2-3,6-7,9H,1,4-5,8H2,(H,19,23).
What are the key properties of N-(2-bromophenyl)-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(2-bromophenyl)-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 404.29 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 51045002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).