diethyl 5-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate

C17H21N5O5S2 — CID 27096164

IUPACdiethyl 5-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2nnnn2C2CC2)c(C(=O)OCC)c1C
InChIInChI=1S/C17H21N5O5S2/c1-4-26-15(24)12-9(3)13(16(25)27-5-2)29-14(12)18-11(23)8-28-17-19-20-21-22(17)10-6-7-10/h10H,4-8H2,1-3H3,(H,18,23)
InChIKeyJSIFIYNXOQDBGM-UHFFFAOYSA-N
MW439.52 g/mol
LogP2.46
Rot. Bonds9

About diethyl 5-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 27096164) has the molecular formula C17H21N5O5S2 and a molecular weight of 439.52 g/mol. Its IUPAC name is diethyl 5-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID27096164
Molecular FormulaC17H21N5O5S2
Molecular Weight439.52 g/mol
Exact Mass439.10
IUPAC Namediethyl 5-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2nnnn2C2CC2)c(C(=O)OCC)c1C
InChIInChI=1S/C17H21N5O5S2/c1-4-26-15(24)12-9(3)13(16(25)27-5-2)29-14(12)18-11(23)8-28-17-19-20-21-22(17)10-6-7-10/h10H,4-8H2,1-3H3,(H,18,23)
InChIKeyJSIFIYNXOQDBGM-UHFFFAOYSA-N
XLogP2.46
TPSA125.30 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.52
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

ethyl 5-acetyl-4-methyl-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 2630189
diethyl 5-[[2-[(5-ethyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19716687
ethyl 2-[[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 27629516
ethyl 5-acetyl-2-[[2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 126161812
ethyl 2-[[2-(1-ethyltetrazol-5-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 654756
ethyl 5-carbamoyl-2-[[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 19726808
ethyl 5-carbamoyl-2-[[2-[(5-cyclopentyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 17303198
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-methoxyacetamide
CID 30907405
ethyl 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-oxobutanoate
CID 60693268
methyl 2-[[2-(1-cyclohexyltetrazol-5-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46639395
ethyl 5-carbamoyl-2-[[2-[[5-ethyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 19716200
propan-2-yl 5-carbamoyl-4-methyl-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 17266498

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 27096164) is diethyl 5-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)CSc2nnnn2C2CC2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is JSIFIYNXOQDBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O5S2/c1-4-26-15(24)12-9(3)13(16(25)27-5-2)29-14(12)18-11(23)8-28-17-19-20-21-22(17)10-6-7-10/h10H,4-8H2,1-3H3,(H,18,23).
What are the key properties of diethyl 5-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 439.52 g/mol, XLogP of 2.46, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 27096164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).