N-(5-methyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C12H13N3OS2 — CID 978275

IUPACN-(5-methyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1nnc(NC(=O)c2csc3c2CCCC3)s1
InChIInChI=1S/C12H13N3OS2/c1-7-14-15-12(18-7)13-11(16)9-6-17-10-5-3-2-4-8(9)10/h6H,2-5H2,1H3,(H,13,15,16)
InChIKeyAFMVEMRZVUFJST-UHFFFAOYSA-N
MW279.39 g/mol
LogP3.04
Rot. Bonds2

About N-(5-methyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-(5-methyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 978275) has the molecular formula C12H13N3OS2 and a molecular weight of 279.39 g/mol. Its IUPAC name is N-(5-methyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(5-methyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID978275
Molecular FormulaC12H13N3OS2
Molecular Weight279.39 g/mol
Exact Mass279.05
IUPAC NameN-(5-methyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1nnc(NC(=O)c2csc3c2CCCC3)s1
InChIInChI=1S/C12H13N3OS2/c1-7-14-15-12(18-7)13-11(16)9-6-17-10-5-3-2-4-8(9)10/h6H,2-5H2,1H3,(H,13,15,16)
InChIKeyAFMVEMRZVUFJST-UHFFFAOYSA-N
XLogP3.04
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 2567184
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4-ethyl-5-methylthiophene-2-carboxamide
CID 25162698
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide
CID 665475
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1247777
N-(5-benzyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide
CID 644784
3,4-dimethyl-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 659514
N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-propyl-3-thiophenecarboxamide
CID 1245519
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-5-methyl-3-thiophenecarboxamide
CID 1245673
N-[5-(ethylthio)-1,3,4-thiadiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 1245900
2-(2-methoxyethylthio)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 2218468
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 2595057
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2960053

Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(5-methyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 978275) is N-(5-methyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(5-methyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(5-methyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1nnc(NC(=O)c2csc3c2CCCC3)s1.
What is the InChIKey of N-(5-methyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is AFMVEMRZVUFJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS2/c1-7-14-15-12(18-7)13-11(16)9-6-17-10-5-3-2-4-8(9)10/h6H,2-5H2,1H3,(H,13,15,16).
What are the key properties of N-(5-methyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(5-methyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 279.39 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 978275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).