methyl 4,5-dimethyl-2-(tetrazol-1-yl)thiophene-3-carboxylate

C9H10N4O2S — CID 661583

IUPACmethyl 4,5-dimethyl-2-(tetrazol-1-yl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(-n2cnnn2)sc(C)c1C
InChIInChI=1S/C9H10N4O2S/c1-5-6(2)16-8(7(5)9(14)15-3)13-4-10-11-12-13/h4H,1-3H3
InChIKeyBDPXNDMSSXDKDG-UHFFFAOYSA-N
MW238.27 g/mol
LogP1.13
Rot. Bonds2

About methyl 4,5-dimethyl-2-(tetrazol-1-yl)thiophene-3-carboxylate

methyl 4,5-dimethyl-2-(tetrazol-1-yl)thiophene-3-carboxylate (PubChem CID 661583) has the molecular formula C9H10N4O2S and a molecular weight of 238.27 g/mol. Its IUPAC name is methyl 4,5-dimethyl-2-(tetrazol-1-yl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4,5-dimethyl-2-(tetrazol-1-yl)thiophene-3-carboxylate
PubChem CID661583
Molecular FormulaC9H10N4O2S
Molecular Weight238.27 g/mol
Exact Mass238.05
IUPAC Namemethyl 4,5-dimethyl-2-(tetrazol-1-yl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(-n2cnnn2)sc(C)c1C
InChIInChI=1S/C9H10N4O2S/c1-5-6(2)16-8(7(5)9(14)15-3)13-4-10-11-12-13/h4H,1-3H3
InChIKeyBDPXNDMSSXDKDG-UHFFFAOYSA-N
XLogP1.13
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.27
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dimethyl-2-(tetrazol-1-yl)thiophene-3-carboxylate?
The IUPAC name of methyl 4,5-dimethyl-2-(tetrazol-1-yl)thiophene-3-carboxylate (CID 661583) is methyl 4,5-dimethyl-2-(tetrazol-1-yl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 4,5-dimethyl-2-(tetrazol-1-yl)thiophene-3-carboxylate?
The canonical SMILES for methyl 4,5-dimethyl-2-(tetrazol-1-yl)thiophene-3-carboxylate is COC(=O)c1c(-n2cnnn2)sc(C)c1C.
What is the InChIKey of methyl 4,5-dimethyl-2-(tetrazol-1-yl)thiophene-3-carboxylate?
The InChIKey is BDPXNDMSSXDKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O2S/c1-5-6(2)16-8(7(5)9(14)15-3)13-4-10-11-12-13/h4H,1-3H3.
What are the key properties of methyl 4,5-dimethyl-2-(tetrazol-1-yl)thiophene-3-carboxylate?
methyl 4,5-dimethyl-2-(tetrazol-1-yl)thiophene-3-carboxylate has a molecular weight of 238.27 g/mol, XLogP of 1.13, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dimethyl-2-(tetrazol-1-yl)thiophene-3-carboxylate is sourced from PubChem (CID 661583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).