N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide

C17H16N6O2S2 — CID 4714135

IUPACN-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCOc1ccc(-n2nnnc2SCC(=O)Nc2sc(C)c(C)c2C#N)cc1
InChIInChI=1S/C17H16N6O2S2/c1-10-11(2)27-16(14(10)8-18)19-15(24)9-26-17-20-21-22-23(17)12-4-6-13(25-3)7-5-12/h4-7H,9H2,1-3H3,(H,19,24)
InChIKeyUZSIMRHUPMQYDL-UHFFFAOYSA-N
MW400.49 g/mol
LogP2.95
Rot. Bonds6

About N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide

N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 4714135) has the molecular formula C17H16N6O2S2 and a molecular weight of 400.49 g/mol. Its IUPAC name is N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID4714135
Molecular FormulaC17H16N6O2S2
Molecular Weight400.49 g/mol
Exact Mass400.08
IUPAC NameN-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCOc1ccc(-n2nnnc2SCC(=O)Nc2sc(C)c(C)c2C#N)cc1
InChIInChI=1S/C17H16N6O2S2/c1-10-11(2)27-16(14(10)8-18)19-15(24)9-26-17-20-21-22-23(17)12-4-6-13(25-3)7-5-12/h4-7H,9H2,1-3H3,(H,19,24)
InChIKeyUZSIMRHUPMQYDL-UHFFFAOYSA-N
XLogP2.95
TPSA105.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 16598251
methyl 2-[[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2610128
2-[1-(4-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 1455233
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
CID 718204
2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 4814756
2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 8805938
N-(3-cyanothiophen-2-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2615682
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 646088
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 9292494
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 2982401
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-4,5-dimethylthiophen-2-yl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1151027

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide (CID 4714135) is N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide is COc1ccc(-n2nnnc2SCC(=O)Nc2sc(C)c(C)c2C#N)cc1.
What is the InChIKey of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is UZSIMRHUPMQYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O2S2/c1-10-11(2)27-16(14(10)8-18)19-15(24)9-26-17-20-21-22-23(17)12-4-6-13(25-3)7-5-12/h4-7H,9H2,1-3H3,(H,19,24).
What are the key properties of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 400.49 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 4714135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).