N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide

C13H16N6OS2 — CID 3212971

IUPACN-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide
SMILESCc1sc(NC(=O)CSc2nnnn2C(C)C)c(C#N)c1C
InChIInChI=1S/C13H16N6OS2/c1-7(2)19-13(16-17-18-19)21-6-11(20)15-12-10(5-14)8(3)9(4)22-12/h7H,6H2,1-4H3,(H,15,20)
InChIKeyJUKCJOIAENMJRQ-UHFFFAOYSA-N
MW336.45 g/mol
LogP2.53
Rot. Bonds5

About N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide

N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide (PubChem CID 3212971) has the molecular formula C13H16N6OS2 and a molecular weight of 336.45 g/mol. Its IUPAC name is N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide
PubChem CID3212971
Molecular FormulaC13H16N6OS2
Molecular Weight336.45 g/mol
Exact Mass336.08
IUPAC NameN-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide
SMILESCc1sc(NC(=O)CSc2nnnn2C(C)C)c(C#N)c1C
InChIInChI=1S/C13H16N6OS2/c1-7(2)19-13(16-17-18-19)21-6-11(20)15-12-10(5-14)8(3)9(4)22-12/h7H,6H2,1-4H3,(H,15,20)
InChIKeyJUKCJOIAENMJRQ-UHFFFAOYSA-N
XLogP2.53
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.45
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3-Cyano-4,5-dimethyl-thiophen-2-yl)-2-(1-cyclopentyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 644712
N-(3-Cyano-4,5,6,7-tetrahydro-benzo[b]thiophen-2-yl)-2-(1-cyclohexyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 645846
N-(3-Cyano-4,5-dimethyl-thiophen-2-yl)-2-(4-ethyl-5-isopropyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 649137
N-(3-Cyano-4,5,6,7-tetrahydro-benzo[b]thiophen-2-yl)-2-(1-cyclopentyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 654553
N-(3-Cyano-4,5-dimethyl-thiophen-2-yl)-2-(5-isopropyl-4-propyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 1457194
N-(3-Cyano-4,5-dimethyl-thiophen-2-yl)-2-(1-ethyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 3212922
N-(3-Cyano-4,5-dimethyl-thiophen-2-yl)-2-(1-propyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 3212935
2-(1-Butyl-1H-tetrazol-5-ylsulfanyl)-N-(3-cyano-4,5,6,7-tetrahydro-benzo[b]thiophen-2-yl)-acetamide
CID 649297
N-(3-Cyano-4,5-dimethyl-thiophen-2-yl)-2-(5-isopropyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 855191
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide
CID 2390274
N-(3-Cyano-4,5-dimethyl-thiophen-2-yl)-2-(1-cyclohexyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 3192304
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 3212918

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide?
The IUPAC name of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide (CID 3212971) is N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide.
What is the SMILES notation for N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide?
The canonical SMILES for N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide is Cc1sc(NC(=O)CSc2nnnn2C(C)C)c(C#N)c1C.
What is the InChIKey of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide?
The InChIKey is JUKCJOIAENMJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6OS2/c1-7(2)19-13(16-17-18-19)21-6-11(20)15-12-10(5-14)8(3)9(4)22-12/h7H,6H2,1-4H3,(H,15,20).
What are the key properties of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide?
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide has a molecular weight of 336.45 g/mol, XLogP of 2.53, 5 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-dimethylthiophen-2-yl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide is sourced from PubChem (CID 3212971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).