N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C16H20N4O3S3 — CID 4681569

IUPACN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCSc1nnc(NC(=O)C2Cc3ccccc3CN2S(=O)(=O)CC)s1
InChIInChI=1S/C16H20N4O3S3/c1-3-24-16-19-18-15(25-16)17-14(21)13-9-11-7-5-6-8-12(11)10-20(13)26(22,23)4-2/h5-8,13H,3-4,9-10H2,1-2H3,(H,17,18,21)
InChIKeyOEQOKTLOJQJDBP-UHFFFAOYSA-N
MW412.56 g/mol
LogP2.37
Rot. Bonds6

About N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 4681569) has the molecular formula C16H20N4O3S3 and a molecular weight of 412.56 g/mol. Its IUPAC name is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID4681569
Molecular FormulaC16H20N4O3S3
Molecular Weight412.56 g/mol
Exact Mass412.07
IUPAC NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCSc1nnc(NC(=O)C2Cc3ccccc3CN2S(=O)(=O)CC)s1
InChIInChI=1S/C16H20N4O3S3/c1-3-24-16-19-18-15(25-16)17-14(21)13-9-11-7-5-6-8-12(11)10-20(13)26(22,23)4-2/h5-8,13H,3-4,9-10H2,1-2H3,(H,17,18,21)
InChIKeyOEQOKTLOJQJDBP-UHFFFAOYSA-N
XLogP2.37
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 4681569) is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is CCSc1nnc(NC(=O)C2Cc3ccccc3CN2S(=O)(=O)CC)s1.
What is the InChIKey of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is OEQOKTLOJQJDBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S3/c1-3-24-16-19-18-15(25-16)17-14(21)13-9-11-7-5-6-8-12(11)10-20(13)26(22,23)4-2/h5-8,13H,3-4,9-10H2,1-2H3,(H,17,18,21).
What are the key properties of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 412.56 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 4681569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).