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

C16H15N5O3S2 — CID 2213906

IUPACmethyl 3-[[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CSc1nnnn1-c1ccccc1C
InChIInChI=1S/C16H15N5O3S2/c1-10-5-3-4-6-12(10)21-16(18-19-20-21)26-9-13(22)17-11-7-8-25-14(11)15(23)24-2/h3-8H,9H2,1-2H3,(H,17,22)
InChIKeyQHQCKYHOQZYONK-UHFFFAOYSA-N
MW389.46 g/mol
LogP2.55
Rot. Bonds6

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

methyl 3-[[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]thiophene-2-carboxylate (PubChem CID 2213906) has the molecular formula C16H15N5O3S2 and a molecular weight of 389.46 g/mol. Its IUPAC name is methyl 3-[[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]thiophene-2-carboxylate
PubChem CID2213906
Molecular FormulaC16H15N5O3S2
Molecular Weight389.46 g/mol
Exact Mass389.06
IUPAC Namemethyl 3-[[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CSc1nnnn1-c1ccccc1C
InChIInChI=1S/C16H15N5O3S2/c1-10-5-3-4-6-12(10)21-16(18-19-20-21)26-9-13(22)17-11-7-8-25-14(11)15(23)24-2/h3-8H,9H2,1-2H3,(H,17,22)
InChIKeyQHQCKYHOQZYONK-UHFFFAOYSA-N
XLogP2.55
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

Ethyl 3-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]-5-phenylthiophene-2-carboxylate
CID 2103678
methyl 2-{[({1-[2-(methylthio)phenyl]-1H-tetrazol-5-yl}thio)acetyl]amino}-3-thiophenecarboxylate
CID 2215727
methyl 3-[({[1-(2-fluorophenyl)-1H-tetrazol-5-yl]thio}acetyl)amino]-2-thiophenecarboxylate
CID 2219283
ethyl 2-[({[1-(4-methoxyphenyl)-1H-tetrazol-5-yl]thio}acetyl)amino]-4,5-dimethyl-3-thiophenecarboxylate
CID 2238453
methyl 2-{2-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]acetamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2239590
Diethyl 3-methyl-5-[[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]thiophene-2,4-dicarboxylate
CID 2615672
methyl 6-methyl-2-({[(1-phenyl-1H-tetraazol-5-yl)thio]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2998370
Ethyl 4,5,6,7-tetrahydro-5,5,7,7-tetramethyl-2-[[2-[(1-phenyl-1H-tetrazol-5-yl)thio]acetyl]amino]thieno[2,3-c]pyridine-3-carboxylate
CID 24819692
2,4-diethyl 3-methyl-5-{2-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]acetamido}thiophene-2,4-dicarboxylate
CID 2132989
methyl 2-({[(1-benzyl-1H-tetrazol-5-yl)thio]acetyl}amino)-3-thiophenecarboxylate
CID 2301845
ethyl 6-methyl-2-({[(1-phenyl-1H-tetrazol-5-yl)thio]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2910478
Methyl 6-tert-butyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3281351

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]thiophene-2-carboxylate (CID 2213906) is methyl 3-[[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)CSc1nnnn1-c1ccccc1C.
What is the InChIKey of methyl 3-[[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]thiophene-2-carboxylate?
The InChIKey is QHQCKYHOQZYONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O3S2/c1-10-5-3-4-6-12(10)21-16(18-19-20-21)26-9-13(22)17-11-7-8-25-14(11)15(23)24-2/h3-8H,9H2,1-2H3,(H,17,22).
What are the key properties of methyl 3-[[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]thiophene-2-carboxylate?
methyl 3-[[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]thiophene-2-carboxylate has a molecular weight of 389.46 g/mol, XLogP of 2.55, 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-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 2213906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).