ethyl 2-methyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(propan-2-ylamino)butanoate

C13H23N3O2S3 — CID 115383500

IUPACethyl 2-methyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(propan-2-ylamino)butanoate
SMILESCCOC(=O)C(C)(CCSc1nnc(SC)s1)NC(C)C
InChIInChI=1S/C13H23N3O2S3/c1-6-18-10(17)13(4,14-9(2)3)7-8-20-12-16-15-11(19-5)21-12/h9,14H,6-8H2,1-5H3
InChIKeyQSDBQTPRLHIFSD-UHFFFAOYSA-N
MW349.55 g/mol
LogP3.06
Rot. Bonds9

About ethyl 2-methyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(propan-2-ylamino)butanoate

ethyl 2-methyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(propan-2-ylamino)butanoate (PubChem CID 115383500) has the molecular formula C13H23N3O2S3 and a molecular weight of 349.55 g/mol. Its IUPAC name is ethyl 2-methyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(propan-2-ylamino)butanoate.

Molecular Properties

Compound Nameethyl 2-methyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(propan-2-ylamino)butanoate
PubChem CID115383500
Molecular FormulaC13H23N3O2S3
Molecular Weight349.55 g/mol
Exact Mass349.10
IUPAC Nameethyl 2-methyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(propan-2-ylamino)butanoate
SMILESCCOC(=O)C(C)(CCSc1nnc(SC)s1)NC(C)C
InChIInChI=1S/C13H23N3O2S3/c1-6-18-10(17)13(4,14-9(2)3)7-8-20-12-16-15-11(19-5)21-12/h9,14H,6-8H2,1-5H3
InChIKeyQSDBQTPRLHIFSD-UHFFFAOYSA-N
XLogP3.06
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.55
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(propan-2-ylamino)butanoate?
The IUPAC name of ethyl 2-methyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(propan-2-ylamino)butanoate (CID 115383500) is ethyl 2-methyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(propan-2-ylamino)butanoate.
What is the SMILES notation for ethyl 2-methyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(propan-2-ylamino)butanoate?
The canonical SMILES for ethyl 2-methyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(propan-2-ylamino)butanoate is CCOC(=O)C(C)(CCSc1nnc(SC)s1)NC(C)C.
What is the InChIKey of ethyl 2-methyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(propan-2-ylamino)butanoate?
The InChIKey is QSDBQTPRLHIFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S3/c1-6-18-10(17)13(4,14-9(2)3)7-8-20-12-16-15-11(19-5)21-12/h9,14H,6-8H2,1-5H3.
What are the key properties of ethyl 2-methyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(propan-2-ylamino)butanoate?
ethyl 2-methyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(propan-2-ylamino)butanoate has a molecular weight of 349.55 g/mol, XLogP of 3.06, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(propan-2-ylamino)butanoate is sourced from PubChem (CID 115383500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).