ethyl 4,5-dimethyl-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate

C13H17N5O3S2 — CID 648007

IUPACethyl 4,5-dimethyl-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnnn2C)sc(C)c1C
InChIInChI=1S/C13H17N5O3S2/c1-5-21-12(20)10-7(2)8(3)23-11(10)14-9(19)6-22-13-15-16-17-18(13)4/h5-6H2,1-4H3,(H,14,19)
InChIKeyXBLJNSSZMWLWHU-UHFFFAOYSA-N
MW355.45 g/mol
LogP1.80
Rot. Bonds6

About ethyl 4,5-dimethyl-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate

ethyl 4,5-dimethyl-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate (PubChem CID 648007) has the molecular formula C13H17N5O3S2 and a molecular weight of 355.45 g/mol. Its IUPAC name is ethyl 4,5-dimethyl-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dimethyl-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
PubChem CID648007
Molecular FormulaC13H17N5O3S2
Molecular Weight355.45 g/mol
Exact Mass355.08
IUPAC Nameethyl 4,5-dimethyl-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnnn2C)sc(C)c1C
InChIInChI=1S/C13H17N5O3S2/c1-5-21-12(20)10-7(2)8(3)23-11(10)14-9(19)6-22-13-15-16-17-18(13)4/h5-6H2,1-4H3,(H,14,19)
InChIKeyXBLJNSSZMWLWHU-UHFFFAOYSA-N
XLogP1.80
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.45
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 4,5-dimethyl-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 4,5-dimethyl-2-(1H-tetrazol-1-yl)thiophene-3-carboxylate
CID 646089
Ethyl 4,5-dimethyl-2-[[2-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]thiophene-3-carboxylate
CID 5226176
(E)-methyl 4,5-dimethyl-2-(2-(3-methyl-2-(methylimino)-4-oxothiazolidin-5-yl)acetamido)thiophene-3-carboxylate
CID 644831
Ethyl 4,5-dimethyl-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 1265472
ethyl 4,5-dimethyl-2-{[(4H-1,2,4-triazol-3-ylthio)acetyl]amino}-3-thiophenecarboxylate
CID 2204965
Ethyl 5-methyl-4-(4-methylphenyl)-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 2630150
methyl 4,5-dimethyl-2-({[(1-methyl-1H-tetrazol-5-yl)sulfanyl]acetyl}amino)thiophene-3-carboxylate
CID 2630180
Ethyl 5-ethyl-4-methyl-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 2630233
Ethyl 2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate
CID 2630279
methyl 2-({[(2Z)-3-ethyl-2-(ethylimino)-4-oxo-1,3-thiazolidin-5-yl]acetyl}amino)-4,5-dimethylthiophene-3-carboxylate
CID 3236187
ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
CID 24687381
ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
CID 24982846

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dimethyl-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4,5-dimethyl-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate (CID 648007) is ethyl 4,5-dimethyl-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4,5-dimethyl-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4,5-dimethyl-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nnnn2C)sc(C)c1C.
What is the InChIKey of ethyl 4,5-dimethyl-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate?
The InChIKey is XBLJNSSZMWLWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O3S2/c1-5-21-12(20)10-7(2)8(3)23-11(10)14-9(19)6-22-13-15-16-17-18(13)4/h5-6H2,1-4H3,(H,14,19).
What are the key properties of ethyl 4,5-dimethyl-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate?
ethyl 4,5-dimethyl-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate has a molecular weight of 355.45 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dimethyl-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 648007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).