4-[[6-methyl-5-[2-methyl-3-[(2-methyl-2,3-dihydro-1H-inden-5-yl)oxymethyl]phenyl]-2-pyridinyl]oxy]thiane 1,1-dioxide

C29H33NO4S — CID 144870873

IUPAC4-[[6-methyl-5-[2-methyl-3-[(2-methyl-2,3-dihydro-1H-inden-5-yl)oxymethyl]phenyl]-2-pyridinyl]oxy]thiane 1,1-dioxide
SMILESCc1nc(OC2CCS(=O)(=O)CC2)ccc1-c1cccc(COc2ccc3c(c2)CC(C)C3)c1C
InChIInChI=1S/C29H33NO4S/c1-19-15-22-7-8-26(17-24(22)16-19)33-18-23-5-4-6-27(20(23)2)28-9-10-29(30-21(28)3)34-25-11-13-35(31,32)14-12-25/h4-10,17,19,25H,11-16,18H2,1-3H3
InChIKeyKKPQCQRCHMWIEF-UHFFFAOYSA-N
MW491.65 g/mol
LogP5.64
Rot. Bonds6

About 4-[[6-methyl-5-[2-methyl-3-[(2-methyl-2,3-dihydro-1H-inden-5-yl)oxymethyl]phenyl]-2-pyridinyl]oxy]thiane 1,1-dioxide

4-[[6-methyl-5-[2-methyl-3-[(2-methyl-2,3-dihydro-1H-inden-5-yl)oxymethyl]phenyl]-2-pyridinyl]oxy]thiane 1,1-dioxide (PubChem CID 144870873) has the molecular formula C29H33NO4S and a molecular weight of 491.65 g/mol. Its IUPAC name is 4-[[6-methyl-5-[2-methyl-3-[(2-methyl-2,3-dihydro-1H-inden-5-yl)oxymethyl]phenyl]-2-pyridinyl]oxy]thiane 1,1-dioxide.

Molecular Properties

Compound Name4-[[6-methyl-5-[2-methyl-3-[(2-methyl-2,3-dihydro-1H-inden-5-yl)oxymethyl]phenyl]-2-pyridinyl]oxy]thiane 1,1-dioxide
PubChem CID144870873
Molecular FormulaC29H33NO4S
Molecular Weight491.65 g/mol
Exact Mass491.21
IUPAC Name4-[[6-methyl-5-[2-methyl-3-[(2-methyl-2,3-dihydro-1H-inden-5-yl)oxymethyl]phenyl]-2-pyridinyl]oxy]thiane 1,1-dioxide
SMILESCc1nc(OC2CCS(=O)(=O)CC2)ccc1-c1cccc(COc2ccc3c(c2)CC(C)C3)c1C
InChIInChI=1S/C29H33NO4S/c1-19-15-22-7-8-26(17-24(22)16-19)33-18-23-5-4-6-27(20(23)2)28-9-10-29(30-21(28)3)34-25-11-13-35(31,32)14-12-25/h4-10,17,19,25H,11-16,18H2,1-3H3
InChIKeyKKPQCQRCHMWIEF-UHFFFAOYSA-N
XLogP5.64
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.65
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-methyl-5-[2-methyl-3-[(2-methyl-2,3-dihydro-1H-inden-5-yl)oxymethyl]phenyl]-2-pyridinyl]oxy]thiane 1,1-dioxide?
The IUPAC name of 4-[[6-methyl-5-[2-methyl-3-[(2-methyl-2,3-dihydro-1H-inden-5-yl)oxymethyl]phenyl]-2-pyridinyl]oxy]thiane 1,1-dioxide (CID 144870873) is 4-[[6-methyl-5-[2-methyl-3-[(2-methyl-2,3-dihydro-1H-inden-5-yl)oxymethyl]phenyl]-2-pyridinyl]oxy]thiane 1,1-dioxide.
What is the SMILES notation for 4-[[6-methyl-5-[2-methyl-3-[(2-methyl-2,3-dihydro-1H-inden-5-yl)oxymethyl]phenyl]-2-pyridinyl]oxy]thiane 1,1-dioxide?
The canonical SMILES for 4-[[6-methyl-5-[2-methyl-3-[(2-methyl-2,3-dihydro-1H-inden-5-yl)oxymethyl]phenyl]-2-pyridinyl]oxy]thiane 1,1-dioxide is Cc1nc(OC2CCS(=O)(=O)CC2)ccc1-c1cccc(COc2ccc3c(c2)CC(C)C3)c1C.
What is the InChIKey of 4-[[6-methyl-5-[2-methyl-3-[(2-methyl-2,3-dihydro-1H-inden-5-yl)oxymethyl]phenyl]-2-pyridinyl]oxy]thiane 1,1-dioxide?
The InChIKey is KKPQCQRCHMWIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO4S/c1-19-15-22-7-8-26(17-24(22)16-19)33-18-23-5-4-6-27(20(23)2)28-9-10-29(30-21(28)3)34-25-11-13-35(31,32)14-12-25/h4-10,17,19,25H,11-16,18H2,1-3H3.
What are the key properties of 4-[[6-methyl-5-[2-methyl-3-[(2-methyl-2,3-dihydro-1H-inden-5-yl)oxymethyl]phenyl]-2-pyridinyl]oxy]thiane 1,1-dioxide?
4-[[6-methyl-5-[2-methyl-3-[(2-methyl-2,3-dihydro-1H-inden-5-yl)oxymethyl]phenyl]-2-pyridinyl]oxy]thiane 1,1-dioxide has a molecular weight of 491.65 g/mol, XLogP of 5.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-methyl-5-[2-methyl-3-[(2-methyl-2,3-dihydro-1H-inden-5-yl)oxymethyl]phenyl]-2-pyridinyl]oxy]thiane 1,1-dioxide is sourced from PubChem (CID 144870873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).