1-[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine

C13H15N3S2 — CID 79206033

IUPAC1-[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine
SMILESCNC(C)c1nnc(C2Cc3ccccc3S2)s1
InChIInChI=1S/C13H15N3S2/c1-8(14-2)12-15-16-13(18-12)11-7-9-5-3-4-6-10(9)17-11/h3-6,8,11,14H,7H2,1-2H3
InChIKeyMDORZUKUNMXVGO-UHFFFAOYSA-N
MW277.42 g/mol
LogP3.21
Rot. Bonds3

About 1-[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine

1-[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine (PubChem CID 79206033) has the molecular formula C13H15N3S2 and a molecular weight of 277.42 g/mol. Its IUPAC name is 1-[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine.

Molecular Properties

Compound Name1-[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine
PubChem CID79206033
Molecular FormulaC13H15N3S2
Molecular Weight277.42 g/mol
Exact Mass277.07
IUPAC Name1-[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine
SMILESCNC(C)c1nnc(C2Cc3ccccc3S2)s1
InChIInChI=1S/C13H15N3S2/c1-8(14-2)12-15-16-13(18-12)11-7-9-5-3-4-6-10(9)17-11/h3-6,8,11,14H,7H2,1-2H3
InChIKeyMDORZUKUNMXVGO-UHFFFAOYSA-N
XLogP3.21
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.42
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-chloroethyl)-5-(2,3-dihydro-1-benzothiophen-2-yl)-1,3,4-thiadiazole
CID 79206363
N-[[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine
CID 79205801
1-[3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)phenyl]-N-methylethanamine
CID 79205934
(1R)-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-1-(2-methylphenyl)ethanamine
CID 81374444
1-[5-(2,2-dimethylcyclohexyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine
CID 107185578
1-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylpropan-1-amine
CID 105079050
1-[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]-N-methylmethanamine
CID 79206746
(2S)-2-[(2S)-2,3-dihydro-1-benzothiophen-2-yl]-2,3-dihydro-1-benzothiophene
CID 11149916
1-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylpent-3-yn-1-amine
CID 105112708
N-[2-[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]ethyl]propan-2-amine
CID 79205741
3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-N-methylpentan-2-amine
CID 79228408
2-[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 79206750

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine?
The IUPAC name of 1-[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine (CID 79206033) is 1-[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine.
What is the SMILES notation for 1-[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine?
The canonical SMILES for 1-[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine is CNC(C)c1nnc(C2Cc3ccccc3S2)s1.
What is the InChIKey of 1-[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine?
The InChIKey is MDORZUKUNMXVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3S2/c1-8(14-2)12-15-16-13(18-12)11-7-9-5-3-4-6-10(9)17-11/h3-6,8,11,14H,7H2,1-2H3.
What are the key properties of 1-[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine?
1-[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine has a molecular weight of 277.42 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine is sourced from PubChem (CID 79206033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).