N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide

C18H16N6O2S2 — CID 16536000

IUPACN-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCOc1ccccc1-n1nnnc1SCC(=O)Nc1sc2c(c1C#N)CCC2
InChIInChI=1S/C18H16N6O2S2/c1-26-14-7-3-2-6-13(14)24-18(21-22-23-24)27-10-16(25)20-17-12(9-19)11-5-4-8-15(11)28-17/h2-3,6-7H,4-5,8,10H2,1H3,(H,20,25)
InChIKeyQKWHWMDMBOYRSL-UHFFFAOYSA-N
MW412.50 g/mol
LogP2.82
Rot. Bonds6

About N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide

N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 16536000) has the molecular formula C18H16N6O2S2 and a molecular weight of 412.50 g/mol. Its IUPAC name is N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID16536000
Molecular FormulaC18H16N6O2S2
Molecular Weight412.50 g/mol
Exact Mass412.08
IUPAC NameN-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCOc1ccccc1-n1nnnc1SCC(=O)Nc1sc2c(c1C#N)CCC2
InChIInChI=1S/C18H16N6O2S2/c1-26-14-7-3-2-6-13(14)24-18(21-22-23-24)27-10-16(25)20-17-12(9-19)11-5-4-8-15(11)28-17/h2-3,6-7H,4-5,8,10H2,1H3,(H,20,25)
InChIKeyQKWHWMDMBOYRSL-UHFFFAOYSA-N
XLogP2.82
TPSA105.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 9292494
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
ethyl 2-[[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 16508648
ethyl 2-[[2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2608646
2-[5-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(2-methoxyphenyl)acetamide
CID 3994471
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17270830
ethyl 2-[[2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3150992
N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 24595768
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 2648954
4-[[2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzamide
CID 16536135
N-(4-fluorophenyl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 3587799
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 7820419

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide (CID 16536000) is N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide is COc1ccccc1-n1nnnc1SCC(=O)Nc1sc2c(c1C#N)CCC2.
What is the InChIKey of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is QKWHWMDMBOYRSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O2S2/c1-26-14-7-3-2-6-13(14)24-18(21-22-23-24)27-10-16(25)20-17-12(9-19)11-5-4-8-15(11)28-17/h2-3,6-7H,4-5,8,10H2,1H3,(H,20,25).
What are the key properties of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 412.50 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 16536000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).