5-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine

C14H17N3O2S2 — CID 30238242

IUPAC5-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCCOc1cc2c(cc1CSc1nnc(N)s1)O[C@@H](C)C2
InChIInChI=1S/C14H17N3O2S2/c1-3-18-11-5-9-4-8(2)19-12(9)6-10(11)7-20-14-17-16-13(15)21-14/h5-6,8H,3-4,7H2,1-2H3,(H2,15,16)/t8-/m0/s1
InChIKeyDCYDFOZMKNWVKE-QMMMGPOBSA-N
MW323.44 g/mol
LogP3.13
Rot. Bonds5

About 5-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine

5-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 30238242) has the molecular formula C14H17N3O2S2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 5-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID30238242
Molecular FormulaC14H17N3O2S2
Molecular Weight323.44 g/mol
Exact Mass323.08
IUPAC Name5-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCCOc1cc2c(cc1CSc1nnc(N)s1)O[C@@H](C)C2
InChIInChI=1S/C14H17N3O2S2/c1-3-18-11-5-9-4-8(2)19-12(9)6-10(11)7-20-14-17-16-13(15)21-14/h5-6,8H,3-4,7H2,1-2H3,(H2,15,16)/t8-/m0/s1
InChIKeyDCYDFOZMKNWVKE-QMMMGPOBSA-N
XLogP3.13
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine with MolForge

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Related Compounds

[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylazanium
CID 7129379
3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole
CID 78832139
2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]guanidine;hydroiodide
CID 110884474
3-benzyl-5-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylsulfanyl]-4-ethyl-1,2,4-triazole
CID 16575472
2-(3-chlorophenyl)-5-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 24558242
3-[3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanoic acid
CID 42925633
5-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylsulfanyl]-1-(oxolan-2-ylmethyl)tetrazole
CID 24574094
(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl methanesulfonate
CID 102620688
N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-methylcyclobutan-1-amine
CID 115671604
1-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]pyrazole-4-carboxamide
CID 97101165
N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]aniline
CID 43189981
(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-(5-methyl-1,3-thiazol-2-yl)methanamine
CID 43559021

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine (CID 30238242) is 5-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine is CCOc1cc2c(cc1CSc1nnc(N)s1)O[C@@H](C)C2.
What is the InChIKey of 5-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is DCYDFOZMKNWVKE-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H17N3O2S2/c1-3-18-11-5-9-4-8(2)19-12(9)6-10(11)7-20-14-17-16-13(15)21-14/h5-6,8H,3-4,7H2,1-2H3,(H2,15,16)/t8-/m0/s1.
What are the key properties of 5-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
5-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 323.44 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 30238242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).