2-[(4-methoxyphenyl)methoxy]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile

C27H24N4O3S — CID 21081930

IUPAC2-[(4-methoxyphenyl)methoxy]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile
SMILESCOc1ccc(COc2nc3ccccc3c(N3CCN(C(=O)c4cccs4)CC3)c2C#N)cc1
InChIInChI=1S/C27H24N4O3S/c1-33-20-10-8-19(9-11-20)18-34-26-22(17-28)25(21-5-2-3-6-23(21)29-26)30-12-14-31(15-13-30)27(32)24-7-4-16-35-24/h2-11,16H,12-15,18H2,1H3
InChIKeyFFOACPWVMBEWMJ-UHFFFAOYSA-N
MW484.58 g/mol
LogP4.72
Rot. Bonds6

About 2-[(4-methoxyphenyl)methoxy]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile

2-[(4-methoxyphenyl)methoxy]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile (PubChem CID 21081930) has the molecular formula C27H24N4O3S and a molecular weight of 484.58 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methoxy]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methoxy]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile
PubChem CID21081930
Molecular FormulaC27H24N4O3S
Molecular Weight484.58 g/mol
Exact Mass484.16
IUPAC Name2-[(4-methoxyphenyl)methoxy]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile
SMILESCOc1ccc(COc2nc3ccccc3c(N3CCN(C(=O)c4cccs4)CC3)c2C#N)cc1
InChIInChI=1S/C27H24N4O3S/c1-33-20-10-8-19(9-11-20)18-34-26-22(17-28)25(21-5-2-3-6-23(21)29-26)30-12-14-31(15-13-30)27(32)24-7-4-16-35-24/h2-11,16H,12-15,18H2,1H3
InChIKeyFFOACPWVMBEWMJ-UHFFFAOYSA-N
XLogP4.72
TPSA78.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methoxy]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile?
The IUPAC name of 2-[(4-methoxyphenyl)methoxy]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile (CID 21081930) is 2-[(4-methoxyphenyl)methoxy]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile.
What is the SMILES notation for 2-[(4-methoxyphenyl)methoxy]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile?
The canonical SMILES for 2-[(4-methoxyphenyl)methoxy]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile is COc1ccc(COc2nc3ccccc3c(N3CCN(C(=O)c4cccs4)CC3)c2C#N)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methoxy]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile?
The InChIKey is FFOACPWVMBEWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O3S/c1-33-20-10-8-19(9-11-20)18-34-26-22(17-28)25(21-5-2-3-6-23(21)29-26)30-12-14-31(15-13-30)27(32)24-7-4-16-35-24/h2-11,16H,12-15,18H2,1H3.
What are the key properties of 2-[(4-methoxyphenyl)methoxy]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile?
2-[(4-methoxyphenyl)methoxy]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile has a molecular weight of 484.58 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methoxy]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile is sourced from PubChem (CID 21081930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).