1-pyrrolidin-1-yl-2-[2-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]phenyl]sulfanylethanone

C27H32N2O5S — CID 33265215

IUPAC1-pyrrolidin-1-yl-2-[2-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]phenyl]sulfanylethanone
SMILESCOc1cc(OC)c(C2=CCN(C(=O)c3ccccc3SCC(=O)N3CCCC3)CC2)c(OC)c1
InChIInChI=1S/C27H32N2O5S/c1-32-20-16-22(33-2)26(23(17-20)34-3)19-10-14-29(15-11-19)27(31)21-8-4-5-9-24(21)35-18-25(30)28-12-6-7-13-28/h4-5,8-10,16-17H,6-7,11-15,18H2,1-3H3
InChIKeyJERYJSSXZVPYFZ-UHFFFAOYSA-N
MW496.63 g/mol
LogP4.36
Rot. Bonds8

About 1-pyrrolidin-1-yl-2-[2-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]phenyl]sulfanylethanone

1-pyrrolidin-1-yl-2-[2-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]phenyl]sulfanylethanone (PubChem CID 33265215) has the molecular formula C27H32N2O5S and a molecular weight of 496.63 g/mol. Its IUPAC name is 1-pyrrolidin-1-yl-2-[2-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]phenyl]sulfanylethanone.

Molecular Properties

Compound Name1-pyrrolidin-1-yl-2-[2-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]phenyl]sulfanylethanone
PubChem CID33265215
Molecular FormulaC27H32N2O5S
Molecular Weight496.63 g/mol
Exact Mass496.20
IUPAC Name1-pyrrolidin-1-yl-2-[2-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]phenyl]sulfanylethanone
SMILESCOc1cc(OC)c(C2=CCN(C(=O)c3ccccc3SCC(=O)N3CCCC3)CC2)c(OC)c1
InChIInChI=1S/C27H32N2O5S/c1-32-20-16-22(33-2)26(23(17-20)34-3)19-10-14-29(15-11-19)27(31)21-8-4-5-9-24(21)35-18-25(30)28-12-6-7-13-28/h4-5,8-10,16-17H,6-7,11-15,18H2,1-3H3
InChIKeyJERYJSSXZVPYFZ-UHFFFAOYSA-N
XLogP4.36
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-pyrrolidin-1-yl-2-[2-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]phenyl]sulfanylethanone?
The IUPAC name of 1-pyrrolidin-1-yl-2-[2-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]phenyl]sulfanylethanone (CID 33265215) is 1-pyrrolidin-1-yl-2-[2-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]phenyl]sulfanylethanone.
What is the SMILES notation for 1-pyrrolidin-1-yl-2-[2-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]phenyl]sulfanylethanone?
The canonical SMILES for 1-pyrrolidin-1-yl-2-[2-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]phenyl]sulfanylethanone is COc1cc(OC)c(C2=CCN(C(=O)c3ccccc3SCC(=O)N3CCCC3)CC2)c(OC)c1.
What is the InChIKey of 1-pyrrolidin-1-yl-2-[2-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]phenyl]sulfanylethanone?
The InChIKey is JERYJSSXZVPYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O5S/c1-32-20-16-22(33-2)26(23(17-20)34-3)19-10-14-29(15-11-19)27(31)21-8-4-5-9-24(21)35-18-25(30)28-12-6-7-13-28/h4-5,8-10,16-17H,6-7,11-15,18H2,1-3H3.
What are the key properties of 1-pyrrolidin-1-yl-2-[2-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]phenyl]sulfanylethanone?
1-pyrrolidin-1-yl-2-[2-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]phenyl]sulfanylethanone has a molecular weight of 496.63 g/mol, XLogP of 4.36, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrrolidin-1-yl-2-[2-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]phenyl]sulfanylethanone is sourced from PubChem (CID 33265215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).