1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-4-thiophen-2-yltetrazol-5-one

C13H12N4O2S2 — CID 17452027

IUPAC1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-4-thiophen-2-yltetrazol-5-one
SMILESCc1cc(C(=O)Cn2nnn(-c3cccs3)c2=O)c(C)s1
InChIInChI=1S/C13H12N4O2S2/c1-8-6-10(9(2)21-8)11(18)7-16-13(19)17(15-14-16)12-4-3-5-20-12/h3-6H,7H2,1-2H3
InChIKeyJNANSWNJUNWGAV-UHFFFAOYSA-N
MW320.40 g/mol
LogP2.05
Rot. Bonds4

About 1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-4-thiophen-2-yltetrazol-5-one

1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-4-thiophen-2-yltetrazol-5-one (PubChem CID 17452027) has the molecular formula C13H12N4O2S2 and a molecular weight of 320.40 g/mol. Its IUPAC name is 1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-4-thiophen-2-yltetrazol-5-one.

Molecular Properties

Compound Name1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-4-thiophen-2-yltetrazol-5-one
PubChem CID17452027
Molecular FormulaC13H12N4O2S2
Molecular Weight320.40 g/mol
Exact Mass320.04
IUPAC Name1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-4-thiophen-2-yltetrazol-5-one
SMILESCc1cc(C(=O)Cn2nnn(-c3cccs3)c2=O)c(C)s1
InChIInChI=1S/C13H12N4O2S2/c1-8-6-10(9(2)21-8)11(18)7-16-13(19)17(15-14-16)12-4-3-5-20-12/h3-6H,7H2,1-2H3
InChIKeyJNANSWNJUNWGAV-UHFFFAOYSA-N
XLogP2.05
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-4-thiophen-2-yltetrazol-5-one?
The IUPAC name of 1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-4-thiophen-2-yltetrazol-5-one (CID 17452027) is 1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-4-thiophen-2-yltetrazol-5-one.
What is the SMILES notation for 1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-4-thiophen-2-yltetrazol-5-one?
The canonical SMILES for 1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-4-thiophen-2-yltetrazol-5-one is Cc1cc(C(=O)Cn2nnn(-c3cccs3)c2=O)c(C)s1.
What is the InChIKey of 1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-4-thiophen-2-yltetrazol-5-one?
The InChIKey is JNANSWNJUNWGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2S2/c1-8-6-10(9(2)21-8)11(18)7-16-13(19)17(15-14-16)12-4-3-5-20-12/h3-6H,7H2,1-2H3.
What are the key properties of 1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-4-thiophen-2-yltetrazol-5-one?
1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-4-thiophen-2-yltetrazol-5-one has a molecular weight of 320.40 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-4-thiophen-2-yltetrazol-5-one is sourced from PubChem (CID 17452027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).