methyl 3-[[2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]thiophene-2-carboxylate

C15H12FN5O3S2 — CID 2219283

IUPACmethyl 3-[[2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CSc1nnnn1-c1ccccc1F
InChIInChI=1S/C15H12FN5O3S2/c1-24-14(23)13-10(6-7-25-13)17-12(22)8-26-15-18-19-20-21(15)11-5-3-2-4-9(11)16/h2-7H,8H2,1H3,(H,17,22)
InChIKeyIDNMEVBEMMAMHY-UHFFFAOYSA-N
MW393.43 g/mol
LogP2.38
Rot. Bonds6

About methyl 3-[[2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]thiophene-2-carboxylate

methyl 3-[[2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]thiophene-2-carboxylate (PubChem CID 2219283) has the molecular formula C15H12FN5O3S2 and a molecular weight of 393.43 g/mol. Its IUPAC name is methyl 3-[[2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]thiophene-2-carboxylate
PubChem CID2219283
Molecular FormulaC15H12FN5O3S2
Molecular Weight393.43 g/mol
Exact Mass393.04
IUPAC Namemethyl 3-[[2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CSc1nnnn1-c1ccccc1F
InChIInChI=1S/C15H12FN5O3S2/c1-24-14(23)13-10(6-7-25-13)17-12(22)8-26-15-18-19-20-21(15)11-5-3-2-4-9(11)16/h2-7H,8H2,1H3,(H,17,22)
InChIKeyIDNMEVBEMMAMHY-UHFFFAOYSA-N
XLogP2.38
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]thiophene-2-carboxylate (CID 2219283) is methyl 3-[[2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)CSc1nnnn1-c1ccccc1F.
What is the InChIKey of methyl 3-[[2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]thiophene-2-carboxylate?
The InChIKey is IDNMEVBEMMAMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN5O3S2/c1-24-14(23)13-10(6-7-25-13)17-12(22)8-26-15-18-19-20-21(15)11-5-3-2-4-9(11)16/h2-7H,8H2,1H3,(H,17,22).
What are the key properties of methyl 3-[[2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]thiophene-2-carboxylate?
methyl 3-[[2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]thiophene-2-carboxylate has a molecular weight of 393.43 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 2219283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).