methyl 3-[[5-(4,5-dimethylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate

C12H14N2O2S3 — CID 23007310

IUPACmethyl 3-[[5-(4,5-dimethylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
SMILESCOC(=O)CCSc1nnc(-c2cc(C)c(C)s2)s1
InChIInChI=1S/C12H14N2O2S3/c1-7-6-9(18-8(7)2)11-13-14-12(19-11)17-5-4-10(15)16-3/h6H,4-5H2,1-3H3
InChIKeyUSTIOGZFKWMQBC-UHFFFAOYSA-N
MW314.46 g/mol
LogP3.54
Rot. Bonds5

About methyl 3-[[5-(4,5-dimethylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate

methyl 3-[[5-(4,5-dimethylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate (PubChem CID 23007310) has the molecular formula C12H14N2O2S3 and a molecular weight of 314.46 g/mol. Its IUPAC name is methyl 3-[[5-(4,5-dimethylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[[5-(4,5-dimethylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
PubChem CID23007310
Molecular FormulaC12H14N2O2S3
Molecular Weight314.46 g/mol
Exact Mass314.02
IUPAC Namemethyl 3-[[5-(4,5-dimethylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
SMILESCOC(=O)CCSc1nnc(-c2cc(C)c(C)s2)s1
InChIInChI=1S/C12H14N2O2S3/c1-7-6-9(18-8(7)2)11-13-14-12(19-11)17-5-4-10(15)16-3/h6H,4-5H2,1-3H3
InChIKeyUSTIOGZFKWMQBC-UHFFFAOYSA-N
XLogP3.54
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.46
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-(4,5-dimethylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate?
The IUPAC name of methyl 3-[[5-(4,5-dimethylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate (CID 23007310) is methyl 3-[[5-(4,5-dimethylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate.
What is the SMILES notation for methyl 3-[[5-(4,5-dimethylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate?
The canonical SMILES for methyl 3-[[5-(4,5-dimethylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate is COC(=O)CCSc1nnc(-c2cc(C)c(C)s2)s1.
What is the InChIKey of methyl 3-[[5-(4,5-dimethylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate?
The InChIKey is USTIOGZFKWMQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S3/c1-7-6-9(18-8(7)2)11-13-14-12(19-11)17-5-4-10(15)16-3/h6H,4-5H2,1-3H3.
What are the key properties of methyl 3-[[5-(4,5-dimethylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate?
methyl 3-[[5-(4,5-dimethylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate has a molecular weight of 314.46 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-(4,5-dimethylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate is sourced from PubChem (CID 23007310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).