6,6-dimethyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one

C16H16N4OS3 — CID 21184532

IUPAC6,6-dimethyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one
SMILESCc1nnc(Sc2sc(-c3ccn[nH]3)c3c2C(=O)CC(C)(C)C3)s1
InChIInChI=1S/C16H16N4OS3/c1-8-18-20-15(22-8)24-14-12-9(6-16(2,3)7-11(12)21)13(23-14)10-4-5-17-19-10/h4-5H,6-7H2,1-3H3,(H,17,19)
InChIKeyUMLABNGOXIVXOZ-UHFFFAOYSA-N
MW376.53 g/mol
LogP4.60
Rot. Bonds3

About 6,6-dimethyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one

6,6-dimethyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one (PubChem CID 21184532) has the molecular formula C16H16N4OS3 and a molecular weight of 376.53 g/mol. Its IUPAC name is 6,6-dimethyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one.

Molecular Properties

Compound Name6,6-dimethyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one
PubChem CID21184532
Molecular FormulaC16H16N4OS3
Molecular Weight376.53 g/mol
Exact Mass376.05
IUPAC Name6,6-dimethyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one
SMILESCc1nnc(Sc2sc(-c3ccn[nH]3)c3c2C(=O)CC(C)(C)C3)s1
InChIInChI=1S/C16H16N4OS3/c1-8-18-20-15(22-8)24-14-12-9(6-16(2,3)7-11(12)21)13(23-14)10-4-5-17-19-10/h4-5H,6-7H2,1-3H3,(H,17,19)
InChIKeyUMLABNGOXIVXOZ-UHFFFAOYSA-N
XLogP4.60
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.53
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one?
The IUPAC name of 6,6-dimethyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one (CID 21184532) is 6,6-dimethyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one.
What is the SMILES notation for 6,6-dimethyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one?
The canonical SMILES for 6,6-dimethyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one is Cc1nnc(Sc2sc(-c3ccn[nH]3)c3c2C(=O)CC(C)(C)C3)s1.
What is the InChIKey of 6,6-dimethyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one?
The InChIKey is UMLABNGOXIVXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4OS3/c1-8-18-20-15(22-8)24-14-12-9(6-16(2,3)7-11(12)21)13(23-14)10-4-5-17-19-10/h4-5H,6-7H2,1-3H3,(H,17,19).
What are the key properties of 6,6-dimethyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one?
6,6-dimethyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one has a molecular weight of 376.53 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one is sourced from PubChem (CID 21184532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).