ethyl 5-[5-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)thiophen-2-yl]pentanoate

C13H16N2O2S3 — CID 70473360

IUPACethyl 5-[5-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)thiophen-2-yl]pentanoate
SMILESCCOC(=O)CCCCc1ccc(-c2n[nH]c(=S)s2)s1
InChIInChI=1S/C13H16N2O2S3/c1-2-17-11(16)6-4-3-5-9-7-8-10(19-9)12-14-15-13(18)20-12/h7-8H,2-6H2,1H3,(H,15,18)
InChIKeyFTWPRBHCPKXXGO-UHFFFAOYSA-N
MW328.48 g/mol
LogP4.21
Rot. Bonds7

About ethyl 5-[5-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)thiophen-2-yl]pentanoate

ethyl 5-[5-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)thiophen-2-yl]pentanoate (PubChem CID 70473360) has the molecular formula C13H16N2O2S3 and a molecular weight of 328.48 g/mol. Its IUPAC name is ethyl 5-[5-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)thiophen-2-yl]pentanoate.

Molecular Properties

Compound Nameethyl 5-[5-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)thiophen-2-yl]pentanoate
PubChem CID70473360
Molecular FormulaC13H16N2O2S3
Molecular Weight328.48 g/mol
Exact Mass328.04
IUPAC Nameethyl 5-[5-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)thiophen-2-yl]pentanoate
SMILESCCOC(=O)CCCCc1ccc(-c2n[nH]c(=S)s2)s1
InChIInChI=1S/C13H16N2O2S3/c1-2-17-11(16)6-4-3-5-9-7-8-10(19-9)12-14-15-13(18)20-12/h7-8H,2-6H2,1H3,(H,15,18)
InChIKeyFTWPRBHCPKXXGO-UHFFFAOYSA-N
XLogP4.21
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanoate
CID 2802191
5-(5-methylthiophen-2-yl)-3H-1,3,4-thiadiazole-2-thione
CID 23007251
ethyl 8-[5-(8-methoxy-8-oxooctyl)thiophen-2-yl]-8-oxooctanoate
CID 10670033
diethyl 2,5-difluoro-3,6-bis(5-hexylthiophen-2-yl)benzene-1,4-dicarboxylate
CID 158835848
ethyl 5-(5-methyl-1H-imidazol-2-yl)pentanoate
CID 54429069
diethyl hexanedioate
CID 160747628
ethyl 5-(1H-imidazol-2-yl)pentanoate
CID 173264973
ethyl 2-[2-(5-ethylthiophen-2-yl)-1,3-thiazol-4-yl]acetate
CID 80573381
ethyl 6-[2-(5-chlorothiophen-2-yl)ethylamino]hexanoate
CID 106036708
ethyl 12-pyridin-2-yldodecanoate
CID 3298183
ethyl 5-(2,6-diaminopyrimidin-4-yl)pentanoate
CID 58765530
diethyl icosanedioate
CID 5058538

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[5-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)thiophen-2-yl]pentanoate?
The IUPAC name of ethyl 5-[5-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)thiophen-2-yl]pentanoate (CID 70473360) is ethyl 5-[5-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)thiophen-2-yl]pentanoate.
What is the SMILES notation for ethyl 5-[5-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)thiophen-2-yl]pentanoate?
The canonical SMILES for ethyl 5-[5-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)thiophen-2-yl]pentanoate is CCOC(=O)CCCCc1ccc(-c2n[nH]c(=S)s2)s1.
What is the InChIKey of ethyl 5-[5-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)thiophen-2-yl]pentanoate?
The InChIKey is FTWPRBHCPKXXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S3/c1-2-17-11(16)6-4-3-5-9-7-8-10(19-9)12-14-15-13(18)20-12/h7-8H,2-6H2,1H3,(H,15,18).
What are the key properties of ethyl 5-[5-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)thiophen-2-yl]pentanoate?
ethyl 5-[5-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)thiophen-2-yl]pentanoate has a molecular weight of 328.48 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[5-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)thiophen-2-yl]pentanoate is sourced from PubChem (CID 70473360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).