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

C10H17N3O2S3 — CID 113298748

IUPACmethyl 2-(ethylamino)-2-methyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate
SMILESCCNC(C)(CSc1nnc(SC)s1)C(=O)OC
InChIInChI=1S/C10H17N3O2S3/c1-5-11-10(2,7(14)15-3)6-17-9-13-12-8(16-4)18-9/h11H,5-6H2,1-4H3
InChIKeyUSOKJFABJGVNBA-UHFFFAOYSA-N
MW307.47 g/mol
LogP1.89
Rot. Bonds7

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

methyl 2-(ethylamino)-2-methyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate (PubChem CID 113298748) has the molecular formula C10H17N3O2S3 and a molecular weight of 307.47 g/mol. Its IUPAC name is methyl 2-(ethylamino)-2-methyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2-(ethylamino)-2-methyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate
PubChem CID113298748
Molecular FormulaC10H17N3O2S3
Molecular Weight307.47 g/mol
Exact Mass307.05
IUPAC Namemethyl 2-(ethylamino)-2-methyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate
SMILESCCNC(C)(CSc1nnc(SC)s1)C(=O)OC
InChIInChI=1S/C10H17N3O2S3/c1-5-11-10(2,7(14)15-3)6-17-9-13-12-8(16-4)18-9/h11H,5-6H2,1-4H3
InChIKeyUSOKJFABJGVNBA-UHFFFAOYSA-N
XLogP1.89
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.47
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(ethylamino)-2-methyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate?
The IUPAC name of methyl 2-(ethylamino)-2-methyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate (CID 113298748) is methyl 2-(ethylamino)-2-methyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate.
What is the SMILES notation for methyl 2-(ethylamino)-2-methyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate?
The canonical SMILES for methyl 2-(ethylamino)-2-methyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate is CCNC(C)(CSc1nnc(SC)s1)C(=O)OC.
What is the InChIKey of methyl 2-(ethylamino)-2-methyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate?
The InChIKey is USOKJFABJGVNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2S3/c1-5-11-10(2,7(14)15-3)6-17-9-13-12-8(16-4)18-9/h11H,5-6H2,1-4H3.
What are the key properties of methyl 2-(ethylamino)-2-methyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate?
methyl 2-(ethylamino)-2-methyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate has a molecular weight of 307.47 g/mol, XLogP of 1.89, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(ethylamino)-2-methyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate is sourced from PubChem (CID 113298748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).