N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylpropanamide

C19H17FN6OS2 — CID 27653235

IUPACN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylpropanamide
SMILESN#Cc1c(NC(=O)CCSc2nnnn2-c2cccc(F)c2)sc2c1CCCC2
InChIInChI=1S/C19H17FN6OS2/c20-12-4-3-5-13(10-12)26-19(23-24-25-26)28-9-8-17(27)22-18-15(11-21)14-6-1-2-7-16(14)29-18/h3-5,10H,1-2,6-9H2,(H,22,27)
InChIKeyGRMXHHDMXZLNHA-UHFFFAOYSA-N
MW428.52 g/mol
LogP3.73
Rot. Bonds6

About N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylpropanamide

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylpropanamide (PubChem CID 27653235) has the molecular formula C19H17FN6OS2 and a molecular weight of 428.52 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylpropanamide
PubChem CID27653235
Molecular FormulaC19H17FN6OS2
Molecular Weight428.52 g/mol
Exact Mass428.09
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylpropanamide
SMILESN#Cc1c(NC(=O)CCSc2nnnn2-c2cccc(F)c2)sc2c1CCCC2
InChIInChI=1S/C19H17FN6OS2/c20-12-4-3-5-13(10-12)26-19(23-24-25-26)28-9-8-17(27)22-18-15(11-21)14-6-1-2-7-16(14)29-18/h3-5,10H,1-2,6-9H2,(H,22,27)
InChIKeyGRMXHHDMXZLNHA-UHFFFAOYSA-N
XLogP3.73
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 26650884
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 9292494
N-(3-chloro-4-cyanophenyl)-3-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylpropanamide
CID 46683618
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 46683995
3-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(3-cyanothiophen-2-yl)propanamide
CID 8859584
[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-[(3-fluorophenyl)methyl]-methylazanium
CID 8909089
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-methylphenyl)sulfanylpropanamide
CID 52772459
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 16536000
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[[5-[(3-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 17047183
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-fluorobenzamide
CID 903396
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 46683857
methyl 2-[[2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2069858

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylpropanamide?
The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylpropanamide (CID 27653235) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylpropanamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylpropanamide?
The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylpropanamide is N#Cc1c(NC(=O)CCSc2nnnn2-c2cccc(F)c2)sc2c1CCCC2.
What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylpropanamide?
The InChIKey is GRMXHHDMXZLNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN6OS2/c20-12-4-3-5-13(10-12)26-19(23-24-25-26)28-9-8-17(27)22-18-15(11-21)14-6-1-2-7-16(14)29-18/h3-5,10H,1-2,6-9H2,(H,22,27).
What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylpropanamide?
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylpropanamide has a molecular weight of 428.52 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylpropanamide is sourced from PubChem (CID 27653235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).