methyl 2-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate

C14H16N2O2S3 — CID 23007302

IUPACmethyl 2-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
SMILESCOC(=O)C(C)Sc1nnc(-c2cc3c(s2)CCCC3)s1
InChIInChI=1S/C14H16N2O2S3/c1-8(13(17)18-2)19-14-16-15-12(21-14)11-7-9-5-3-4-6-10(9)20-11/h7-8H,3-6H2,1-2H3
InChIKeyLWRUYCGDBXYINR-UHFFFAOYSA-N
MW340.50 g/mol
LogP3.80
Rot. Bonds4

About methyl 2-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate

methyl 2-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate (PubChem CID 23007302) has the molecular formula C14H16N2O2S3 and a molecular weight of 340.50 g/mol. Its IUPAC name is methyl 2-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
PubChem CID23007302
Molecular FormulaC14H16N2O2S3
Molecular Weight340.50 g/mol
Exact Mass340.04
IUPAC Namemethyl 2-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
SMILESCOC(=O)C(C)Sc1nnc(-c2cc3c(s2)CCCC3)s1
InChIInChI=1S/C14H16N2O2S3/c1-8(13(17)18-2)19-14-16-15-12(21-14)11-7-9-5-3-4-6-10(9)20-11/h7-8H,3-6H2,1-2H3
InChIKeyLWRUYCGDBXYINR-UHFFFAOYSA-N
XLogP3.80
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.50
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate with MolForge

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Related Compounds

methyl 2-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
CID 23007021
methyl 5-amino-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-thiazole-4-carboxylate
CID 103199582
methyl 2-amino-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetate
CID 22492045
methyl 2-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
CID 23006984
methyl 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate
CID 42971507
N-(1-methoxypropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 78800338
methyl 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)propanoate
CID 60730756
methyl (2R)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]propanoate
CID 7887761
methyl 2-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 23830387
2-[[5-(5-methylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
CID 23007285
methyl 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 3506281
ethyl 2-[2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4060084

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate?
The IUPAC name of methyl 2-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate (CID 23007302) is methyl 2-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate.
What is the SMILES notation for methyl 2-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate?
The canonical SMILES for methyl 2-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate is COC(=O)C(C)Sc1nnc(-c2cc3c(s2)CCCC3)s1.
What is the InChIKey of methyl 2-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate?
The InChIKey is LWRUYCGDBXYINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S3/c1-8(13(17)18-2)19-14-16-15-12(21-14)11-7-9-5-3-4-6-10(9)20-11/h7-8H,3-6H2,1-2H3.
What are the key properties of methyl 2-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate?
methyl 2-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate has a molecular weight of 340.50 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate is sourced from PubChem (CID 23007302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).