7-[5-(morpholin-4-ylmethyl)thiophen-3-yl]-4-(4-phenoxyanilino)quinoline-3-carbonitrile

C31H26N4O2S — CID 10142672

IUPAC7-[5-(morpholin-4-ylmethyl)thiophen-3-yl]-4-(4-phenoxyanilino)quinoline-3-carbonitrile
SMILESN#Cc1cnc2cc(-c3csc(CN4CCOCC4)c3)ccc2c1Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C31H26N4O2S/c32-18-24-19-33-30-17-22(23-16-28(38-21-23)20-35-12-14-36-15-13-35)6-11-29(30)31(24)34-25-7-9-27(10-8-25)37-26-4-2-1-3-5-26/h1-11,16-17,19,21H,12-15,20H2,(H,33,34)
InChIKeyZMKHRILRPZXWFW-UHFFFAOYSA-N
MW518.64 g/mol
LogP7.20
Rot. Bonds7

About 7-[5-(morpholin-4-ylmethyl)thiophen-3-yl]-4-(4-phenoxyanilino)quinoline-3-carbonitrile

7-[5-(morpholin-4-ylmethyl)thiophen-3-yl]-4-(4-phenoxyanilino)quinoline-3-carbonitrile (PubChem CID 10142672) has the molecular formula C31H26N4O2S and a molecular weight of 518.64 g/mol. Its IUPAC name is 7-[5-(morpholin-4-ylmethyl)thiophen-3-yl]-4-(4-phenoxyanilino)quinoline-3-carbonitrile.

Molecular Properties

Compound Name7-[5-(morpholin-4-ylmethyl)thiophen-3-yl]-4-(4-phenoxyanilino)quinoline-3-carbonitrile
PubChem CID10142672
Molecular FormulaC31H26N4O2S
Molecular Weight518.64 g/mol
Exact Mass518.18
IUPAC Name7-[5-(morpholin-4-ylmethyl)thiophen-3-yl]-4-(4-phenoxyanilino)quinoline-3-carbonitrile
SMILESN#Cc1cnc2cc(-c3csc(CN4CCOCC4)c3)ccc2c1Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C31H26N4O2S/c32-18-24-19-33-30-17-22(23-16-28(38-21-23)20-35-12-14-36-15-13-35)6-11-29(30)31(24)34-25-7-9-27(10-8-25)37-26-4-2-1-3-5-26/h1-11,16-17,19,21H,12-15,20H2,(H,33,34)
InChIKeyZMKHRILRPZXWFW-UHFFFAOYSA-N
XLogP7.20
TPSA70.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.64
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[5-(morpholin-4-ylmethyl)thiophen-3-yl]-4-(4-phenoxyanilino)quinoline-3-carbonitrile?
The IUPAC name of 7-[5-(morpholin-4-ylmethyl)thiophen-3-yl]-4-(4-phenoxyanilino)quinoline-3-carbonitrile (CID 10142672) is 7-[5-(morpholin-4-ylmethyl)thiophen-3-yl]-4-(4-phenoxyanilino)quinoline-3-carbonitrile.
What is the SMILES notation for 7-[5-(morpholin-4-ylmethyl)thiophen-3-yl]-4-(4-phenoxyanilino)quinoline-3-carbonitrile?
The canonical SMILES for 7-[5-(morpholin-4-ylmethyl)thiophen-3-yl]-4-(4-phenoxyanilino)quinoline-3-carbonitrile is N#Cc1cnc2cc(-c3csc(CN4CCOCC4)c3)ccc2c1Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 7-[5-(morpholin-4-ylmethyl)thiophen-3-yl]-4-(4-phenoxyanilino)quinoline-3-carbonitrile?
The InChIKey is ZMKHRILRPZXWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N4O2S/c32-18-24-19-33-30-17-22(23-16-28(38-21-23)20-35-12-14-36-15-13-35)6-11-29(30)31(24)34-25-7-9-27(10-8-25)37-26-4-2-1-3-5-26/h1-11,16-17,19,21H,12-15,20H2,(H,33,34).
What are the key properties of 7-[5-(morpholin-4-ylmethyl)thiophen-3-yl]-4-(4-phenoxyanilino)quinoline-3-carbonitrile?
7-[5-(morpholin-4-ylmethyl)thiophen-3-yl]-4-(4-phenoxyanilino)quinoline-3-carbonitrile has a molecular weight of 518.64 g/mol, XLogP of 7.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-(morpholin-4-ylmethyl)thiophen-3-yl]-4-(4-phenoxyanilino)quinoline-3-carbonitrile is sourced from PubChem (CID 10142672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).