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

C16H15N5O3S3 — CID 2215727

IUPACmethyl 2-[[2-[1-(2-methylsulfanylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1ccsc1NC(=O)CSc1nnnn1-c1ccccc1SC
InChIInChI=1S/C16H15N5O3S3/c1-24-15(23)10-7-8-26-14(10)17-13(22)9-27-16-18-19-20-21(16)11-5-3-4-6-12(11)25-2/h3-8H,9H2,1-2H3,(H,17,22)
InChIKeyDZOYRMNMNAUVMU-UHFFFAOYSA-N
MW421.53 g/mol
LogP2.96
Rot. Bonds7

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

methyl 2-[[2-[1-(2-methylsulfanylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]thiophene-3-carboxylate (PubChem CID 2215727) has the molecular formula C16H15N5O3S3 and a molecular weight of 421.53 g/mol. Its IUPAC name is methyl 2-[[2-[1-(2-methylsulfanylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[1-(2-methylsulfanylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]thiophene-3-carboxylate
PubChem CID2215727
Molecular FormulaC16H15N5O3S3
Molecular Weight421.53 g/mol
Exact Mass421.03
IUPAC Namemethyl 2-[[2-[1-(2-methylsulfanylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1ccsc1NC(=O)CSc1nnnn1-c1ccccc1SC
InChIInChI=1S/C16H15N5O3S3/c1-24-15(23)10-7-8-26-14(10)17-13(22)9-27-16-18-19-20-21(16)11-5-3-4-6-12(11)25-2/h3-8H,9H2,1-2H3,(H,17,22)
InChIKeyDZOYRMNMNAUVMU-UHFFFAOYSA-N
XLogP2.96
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[1-(2-methylsulfanylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[1-(2-methylsulfanylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]thiophene-3-carboxylate (CID 2215727) is methyl 2-[[2-[1-(2-methylsulfanylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[1-(2-methylsulfanylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[1-(2-methylsulfanylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]thiophene-3-carboxylate is COC(=O)c1ccsc1NC(=O)CSc1nnnn1-c1ccccc1SC.
What is the InChIKey of methyl 2-[[2-[1-(2-methylsulfanylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]thiophene-3-carboxylate?
The InChIKey is DZOYRMNMNAUVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O3S3/c1-24-15(23)10-7-8-26-14(10)17-13(22)9-27-16-18-19-20-21(16)11-5-3-4-6-12(11)25-2/h3-8H,9H2,1-2H3,(H,17,22).
What are the key properties of methyl 2-[[2-[1-(2-methylsulfanylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]thiophene-3-carboxylate?
methyl 2-[[2-[1-(2-methylsulfanylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]thiophene-3-carboxylate has a molecular weight of 421.53 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[1-(2-methylsulfanylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 2215727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).