2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone

C25H29NO4S — CID 42281059

IUPAC2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESCOc1cc(OC)c(C2=CCN(C(=O)CSc3ccc4c(c3)CCC4)CC2)c(OC)c1
InChIInChI=1S/C25H29NO4S/c1-28-20-14-22(29-2)25(23(15-20)30-3)18-9-11-26(12-10-18)24(27)16-31-21-8-7-17-5-4-6-19(17)13-21/h7-9,13-15H,4-6,10-12,16H2,1-3H3
InChIKeyWFIDPGPRGKYSNH-UHFFFAOYSA-N
MW439.58 g/mol
LogP4.61
Rot. Bonds7

About 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone

2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 42281059) has the molecular formula C25H29NO4S and a molecular weight of 439.58 g/mol. Its IUPAC name is 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
PubChem CID42281059
Molecular FormulaC25H29NO4S
Molecular Weight439.58 g/mol
Exact Mass439.18
IUPAC Name2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESCOc1cc(OC)c(C2=CCN(C(=O)CSc3ccc4c(c3)CCC4)CC2)c(OC)c1
InChIInChI=1S/C25H29NO4S/c1-28-20-14-22(29-2)25(23(15-20)30-3)18-9-11-26(12-10-18)24(27)16-31-21-8-7-17-5-4-6-19(17)13-21/h7-9,13-15H,4-6,10-12,16H2,1-3H3
InChIKeyWFIDPGPRGKYSNH-UHFFFAOYSA-N
XLogP4.61
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The IUPAC name of 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 42281059) is 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone.
What is the SMILES notation for 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The canonical SMILES for 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone is COc1cc(OC)c(C2=CCN(C(=O)CSc3ccc4c(c3)CCC4)CC2)c(OC)c1.
What is the InChIKey of 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The InChIKey is WFIDPGPRGKYSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO4S/c1-28-20-14-22(29-2)25(23(15-20)30-3)18-9-11-26(12-10-18)24(27)16-31-21-8-7-17-5-4-6-19(17)13-21/h7-9,13-15H,4-6,10-12,16H2,1-3H3.
What are the key properties of 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 439.58 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 42281059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).