6-[3-[(2-methylpyrazol-3-yl)methyl]-1,2,4-oxadiazol-5-yl]-3,4-dihydro-2H-thiochromene 1,1-dioxide

C16H16N4O3S — CID 167778407

IUPAC6-[3-[(2-methylpyrazol-3-yl)methyl]-1,2,4-oxadiazol-5-yl]-3,4-dihydro-2H-thiochromene 1,1-dioxide
SMILESCn1nccc1Cc1noc(-c2ccc3c(c2)CCCS3(=O)=O)n1
InChIInChI=1S/C16H16N4O3S/c1-20-13(6-7-17-20)10-15-18-16(23-19-15)12-4-5-14-11(9-12)3-2-8-24(14,21)22/h4-7,9H,2-3,8,10H2,1H3
InChIKeyBCTLCSHCUIIVAK-UHFFFAOYSA-N
MW344.40 g/mol
LogP1.78
Rot. Bonds3

About 6-[3-[(2-methylpyrazol-3-yl)methyl]-1,2,4-oxadiazol-5-yl]-3,4-dihydro-2H-thiochromene 1,1-dioxide

6-[3-[(2-methylpyrazol-3-yl)methyl]-1,2,4-oxadiazol-5-yl]-3,4-dihydro-2H-thiochromene 1,1-dioxide (PubChem CID 167778407) has the molecular formula C16H16N4O3S and a molecular weight of 344.40 g/mol. Its IUPAC name is 6-[3-[(2-methylpyrazol-3-yl)methyl]-1,2,4-oxadiazol-5-yl]-3,4-dihydro-2H-thiochromene 1,1-dioxide.

Molecular Properties

Compound Name6-[3-[(2-methylpyrazol-3-yl)methyl]-1,2,4-oxadiazol-5-yl]-3,4-dihydro-2H-thiochromene 1,1-dioxide
PubChem CID167778407
Molecular FormulaC16H16N4O3S
Molecular Weight344.40 g/mol
Exact Mass344.09
IUPAC Name6-[3-[(2-methylpyrazol-3-yl)methyl]-1,2,4-oxadiazol-5-yl]-3,4-dihydro-2H-thiochromene 1,1-dioxide
SMILESCn1nccc1Cc1noc(-c2ccc3c(c2)CCCS3(=O)=O)n1
InChIInChI=1S/C16H16N4O3S/c1-20-13(6-7-17-20)10-15-18-16(23-19-15)12-4-5-14-11(9-12)3-2-8-24(14,21)22/h4-7,9H,2-3,8,10H2,1H3
InChIKeyBCTLCSHCUIIVAK-UHFFFAOYSA-N
XLogP1.78
TPSA90.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[(2-methylpyrazol-3-yl)methyl]-1,2,4-oxadiazol-5-yl]-3,4-dihydro-2H-thiochromene 1,1-dioxide?
The IUPAC name of 6-[3-[(2-methylpyrazol-3-yl)methyl]-1,2,4-oxadiazol-5-yl]-3,4-dihydro-2H-thiochromene 1,1-dioxide (CID 167778407) is 6-[3-[(2-methylpyrazol-3-yl)methyl]-1,2,4-oxadiazol-5-yl]-3,4-dihydro-2H-thiochromene 1,1-dioxide.
What is the SMILES notation for 6-[3-[(2-methylpyrazol-3-yl)methyl]-1,2,4-oxadiazol-5-yl]-3,4-dihydro-2H-thiochromene 1,1-dioxide?
The canonical SMILES for 6-[3-[(2-methylpyrazol-3-yl)methyl]-1,2,4-oxadiazol-5-yl]-3,4-dihydro-2H-thiochromene 1,1-dioxide is Cn1nccc1Cc1noc(-c2ccc3c(c2)CCCS3(=O)=O)n1.
What is the InChIKey of 6-[3-[(2-methylpyrazol-3-yl)methyl]-1,2,4-oxadiazol-5-yl]-3,4-dihydro-2H-thiochromene 1,1-dioxide?
The InChIKey is BCTLCSHCUIIVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3S/c1-20-13(6-7-17-20)10-15-18-16(23-19-15)12-4-5-14-11(9-12)3-2-8-24(14,21)22/h4-7,9H,2-3,8,10H2,1H3.
What are the key properties of 6-[3-[(2-methylpyrazol-3-yl)methyl]-1,2,4-oxadiazol-5-yl]-3,4-dihydro-2H-thiochromene 1,1-dioxide?
6-[3-[(2-methylpyrazol-3-yl)methyl]-1,2,4-oxadiazol-5-yl]-3,4-dihydro-2H-thiochromene 1,1-dioxide has a molecular weight of 344.40 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(2-methylpyrazol-3-yl)methyl]-1,2,4-oxadiazol-5-yl]-3,4-dihydro-2H-thiochromene 1,1-dioxide is sourced from PubChem (CID 167778407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).