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

C16H17N5O3S3 — CID 36727380

IUPACethyl 3-methyl-5-[[2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetyl]amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2nnnn2Cc2cccs2)cc1C
InChIInChI=1S/C16H17N5O3S3/c1-3-24-15(23)14-10(2)7-13(27-14)17-12(22)9-26-16-18-19-20-21(16)8-11-5-4-6-25-11/h4-7H,3,8-9H2,1-2H3,(H,17,22)
InChIKeyCNZASXGSHFNBHB-UHFFFAOYSA-N
MW423.55 g/mol
LogP3.06
Rot. Bonds8

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

ethyl 3-methyl-5-[[2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetyl]amino]thiophene-2-carboxylate (PubChem CID 36727380) has the molecular formula C16H17N5O3S3 and a molecular weight of 423.55 g/mol. Its IUPAC name is ethyl 3-methyl-5-[[2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-5-[[2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetyl]amino]thiophene-2-carboxylate
PubChem CID36727380
Molecular FormulaC16H17N5O3S3
Molecular Weight423.55 g/mol
Exact Mass423.05
IUPAC Nameethyl 3-methyl-5-[[2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetyl]amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2nnnn2Cc2cccs2)cc1C
InChIInChI=1S/C16H17N5O3S3/c1-3-24-15(23)14-10(2)7-13(27-14)17-12(22)9-26-16-18-19-20-21(16)8-11-5-4-6-25-11/h4-7H,3,8-9H2,1-2H3,(H,17,22)
InChIKeyCNZASXGSHFNBHB-UHFFFAOYSA-N
XLogP3.06
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.55
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 3-methyl-5-[[2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetyl]amino]thiophene-2-carboxylate with MolForge

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Related Compounds

ethyl 3-methyl-5-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-2-carboxylate
CID 24569652
N-propan-2-yl-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 32711288
N-[(3,4-dimethylphenyl)carbamoyl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 24522419
ethyl 3-methyl-5-[(2-phenylsulfanylacetyl)amino]thiophene-2-carboxylate
CID 7254718
ethyl 3-methyl-5-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-2-carboxylate
CID 24569527
N-(5-chloro-2-pyridinyl)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 51244515
2-[[2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 36987378
N-[(3-fluoro-4-methylphenyl)methyl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 36727311
1-(2,5-dimethylphenyl)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone
CID 36987470
N-(propan-2-ylcarbamoyl)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 36987439
1-(2,3,4,5-tetramethylphenyl)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone
CID 36987883
tert-butyl 2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetate
CID 47120873

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-5-[[2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetyl]amino]thiophene-2-carboxylate?
The IUPAC name of ethyl 3-methyl-5-[[2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetyl]amino]thiophene-2-carboxylate (CID 36727380) is ethyl 3-methyl-5-[[2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-5-[[2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-5-[[2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetyl]amino]thiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)CSc2nnnn2Cc2cccs2)cc1C.
What is the InChIKey of ethyl 3-methyl-5-[[2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetyl]amino]thiophene-2-carboxylate?
The InChIKey is CNZASXGSHFNBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O3S3/c1-3-24-15(23)14-10(2)7-13(27-14)17-12(22)9-26-16-18-19-20-21(16)8-11-5-4-6-25-11/h4-7H,3,8-9H2,1-2H3,(H,17,22).
What are the key properties of ethyl 3-methyl-5-[[2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetyl]amino]thiophene-2-carboxylate?
ethyl 3-methyl-5-[[2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetyl]amino]thiophene-2-carboxylate has a molecular weight of 423.55 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-5-[[2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 36727380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).