3-(furan-2-ylmethylsulfanyl)-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one

C18H18N2O2S2 — CID 21184535

IUPAC3-(furan-2-ylmethylsulfanyl)-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one
SMILESCC1(C)CC(=O)c2c(SCc3ccco3)sc(-c3ccn[nH]3)c2C1
InChIInChI=1S/C18H18N2O2S2/c1-18(2)8-12-15(14(21)9-18)17(23-10-11-4-3-7-22-11)24-16(12)13-5-6-19-20-13/h3-7H,8-10H2,1-2H3,(H,19,20)
InChIKeyYTMQQJMSMDQLSI-UHFFFAOYSA-N
MW358.49 g/mol
LogP5.18
Rot. Bonds4

About 3-(furan-2-ylmethylsulfanyl)-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one

3-(furan-2-ylmethylsulfanyl)-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one (PubChem CID 21184535) has the molecular formula C18H18N2O2S2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 3-(furan-2-ylmethylsulfanyl)-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one.

Molecular Properties

Compound Name3-(furan-2-ylmethylsulfanyl)-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one
PubChem CID21184535
Molecular FormulaC18H18N2O2S2
Molecular Weight358.49 g/mol
Exact Mass358.08
IUPAC Name3-(furan-2-ylmethylsulfanyl)-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one
SMILESCC1(C)CC(=O)c2c(SCc3ccco3)sc(-c3ccn[nH]3)c2C1
InChIInChI=1S/C18H18N2O2S2/c1-18(2)8-12-15(14(21)9-18)17(23-10-11-4-3-7-22-11)24-16(12)13-5-6-19-20-13/h3-7H,8-10H2,1-2H3,(H,19,20)
InChIKeyYTMQQJMSMDQLSI-UHFFFAOYSA-N
XLogP5.18
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.49
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-ylmethylsulfanyl)-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one?
The IUPAC name of 3-(furan-2-ylmethylsulfanyl)-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one (CID 21184535) is 3-(furan-2-ylmethylsulfanyl)-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one.
What is the SMILES notation for 3-(furan-2-ylmethylsulfanyl)-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one?
The canonical SMILES for 3-(furan-2-ylmethylsulfanyl)-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one is CC1(C)CC(=O)c2c(SCc3ccco3)sc(-c3ccn[nH]3)c2C1.
What is the InChIKey of 3-(furan-2-ylmethylsulfanyl)-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one?
The InChIKey is YTMQQJMSMDQLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S2/c1-18(2)8-12-15(14(21)9-18)17(23-10-11-4-3-7-22-11)24-16(12)13-5-6-19-20-13/h3-7H,8-10H2,1-2H3,(H,19,20).
What are the key properties of 3-(furan-2-ylmethylsulfanyl)-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one?
3-(furan-2-ylmethylsulfanyl)-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one has a molecular weight of 358.49 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-ylmethylsulfanyl)-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one is sourced from PubChem (CID 21184535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).