ethyl 3-methyl-5-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-2-carboxylate

C12H15N5O3S2 — CID 24569652

IUPACethyl 3-methyl-5-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2nnnn2C)cc1C
InChIInChI=1S/C12H15N5O3S2/c1-4-20-11(19)10-7(2)5-9(22-10)13-8(18)6-21-12-14-15-16-17(12)3/h5H,4,6H2,1-3H3,(H,13,18)
InChIKeyWWIBRMNLTUASDZ-UHFFFAOYSA-N
MW341.42 g/mol
LogP1.49
Rot. Bonds6

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

ethyl 3-methyl-5-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-2-carboxylate (PubChem CID 24569652) has the molecular formula C12H15N5O3S2 and a molecular weight of 341.42 g/mol. Its IUPAC name is ethyl 3-methyl-5-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-5-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-2-carboxylate
PubChem CID24569652
Molecular FormulaC12H15N5O3S2
Molecular Weight341.42 g/mol
Exact Mass341.06
IUPAC Nameethyl 3-methyl-5-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2nnnn2C)cc1C
InChIInChI=1S/C12H15N5O3S2/c1-4-20-11(19)10-7(2)5-9(22-10)13-8(18)6-21-12-14-15-16-17(12)3/h5H,4,6H2,1-3H3,(H,13,18)
InChIKeyWWIBRMNLTUASDZ-UHFFFAOYSA-N
XLogP1.49
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 3-methyl-5-[[2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetyl]amino]thiophene-2-carboxylate
CID 36727380
ethyl 5-ethyl-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 2646789
ethyl 3-methyl-5-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-2-carboxylate
CID 24569527
ethyl 3-methyl-5-[(2-phenylsulfanylacetyl)amino]thiophene-2-carboxylate
CID 7254718
ethyl 5-acetyl-4-methyl-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 2630189
ethyl 5-[[2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate
CID 46669580
ethyl 5-[[2-(2,6-dimethylpyrimidin-4-yl)sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate
CID 31903476
ethyl 5-[[2-(2-ethoxy-2-oxoethyl)sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate
CID 24569681
ethyl 5-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate
CID 41320597
ethyl 5-[[2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate
CID 24601839
ethyl 5-[[2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate
CID 24600642
ethyl 3-methyl-5-[3-(4-methylpyrazol-1-yl)propanoylamino]thiophene-2-carboxylate
CID 87044525

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-5-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-2-carboxylate?
The IUPAC name of ethyl 3-methyl-5-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-2-carboxylate (CID 24569652) is ethyl 3-methyl-5-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-5-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-5-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)CSc2nnnn2C)cc1C.
What is the InChIKey of ethyl 3-methyl-5-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-2-carboxylate?
The InChIKey is WWIBRMNLTUASDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O3S2/c1-4-20-11(19)10-7(2)5-9(22-10)13-8(18)6-21-12-14-15-16-17(12)3/h5H,4,6H2,1-3H3,(H,13,18).
What are the key properties of ethyl 3-methyl-5-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-2-carboxylate?
ethyl 3-methyl-5-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-2-carboxylate has a molecular weight of 341.42 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-5-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 24569652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).