N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2,3-dihydro-1-benzothiophene-2-carboxamide

C15H17N3OS3 — CID 77097356

IUPACN-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESCc1nnc(SCCCNC(=O)C2Cc3ccccc3S2)s1
InChIInChI=1S/C15H17N3OS3/c1-10-17-18-15(21-10)20-8-4-7-16-14(19)13-9-11-5-2-3-6-12(11)22-13/h2-3,5-6,13H,4,7-9H2,1H3,(H,16,19)
InChIKeyOYHJIFJGUSRYDO-UHFFFAOYSA-N
MW351.52 g/mol
LogP3.16
Rot. Bonds6

About N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2,3-dihydro-1-benzothiophene-2-carboxamide

N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2,3-dihydro-1-benzothiophene-2-carboxamide (PubChem CID 77097356) has the molecular formula C15H17N3OS3 and a molecular weight of 351.52 g/mol. Its IUPAC name is N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2,3-dihydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
PubChem CID77097356
Molecular FormulaC15H17N3OS3
Molecular Weight351.52 g/mol
Exact Mass351.05
IUPAC NameN-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESCc1nnc(SCCCNC(=O)C2Cc3ccccc3S2)s1
InChIInChI=1S/C15H17N3OS3/c1-10-17-18-15(21-10)20-8-4-7-16-14(19)13-9-11-5-2-3-6-12(11)22-13/h2-3,5-6,13H,4,7-9H2,1H3,(H,16,19)
InChIKeyOYHJIFJGUSRYDO-UHFFFAOYSA-N
XLogP3.16
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.52
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 72868502
N-(3-methoxypropyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 51309548
N-[3-(methylamino)propyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 79217188
N-propyl-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 42931099
N-(4-aminobutyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 79214512
N-[3-[benzyl(methyl)amino]propyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 42896202
(3R)-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide
CID 97268778
N-(2-aminoethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide;hydrochloride
CID 119383954
(3R)-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 97207934
N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]thiadiazole-4-carboxamide
CID 46998399
N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]morpholine-2-carboxamide;hydrochloride
CID 155971486
N-benzyl-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 17454302

Frequently Asked Questions

What is the IUPAC name of N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2,3-dihydro-1-benzothiophene-2-carboxamide (CID 77097356) is N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2,3-dihydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2,3-dihydro-1-benzothiophene-2-carboxamide is Cc1nnc(SCCCNC(=O)C2Cc3ccccc3S2)s1.
What is the InChIKey of N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
The InChIKey is OYHJIFJGUSRYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3OS3/c1-10-17-18-15(21-10)20-8-4-7-16-14(19)13-9-11-5-2-3-6-12(11)22-13/h2-3,5-6,13H,4,7-9H2,1H3,(H,16,19).
What are the key properties of N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2,3-dihydro-1-benzothiophene-2-carboxamide has a molecular weight of 351.52 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2,3-dihydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 77097356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).