4-(3-chloro-4-phenoxyanilino)-7-[5-(morpholin-4-ylmethyl)thiophen-2-yl]quinoline-3-carbonitrile

C31H25ClN4O2S — CID 23438376

IUPAC4-(3-chloro-4-phenoxyanilino)-7-[5-(morpholin-4-ylmethyl)thiophen-2-yl]quinoline-3-carbonitrile
SMILESN#Cc1cnc2cc(-c3ccc(CN4CCOCC4)s3)ccc2c1Nc1ccc(Oc2ccccc2)c(Cl)c1
InChIInChI=1S/C31H25ClN4O2S/c32-27-17-23(7-10-29(27)38-24-4-2-1-3-5-24)35-31-22(18-33)19-34-28-16-21(6-9-26(28)31)30-11-8-25(39-30)20-36-12-14-37-15-13-36/h1-11,16-17,19H,12-15,20H2,(H,34,35)
InChIKeyUFHDZNIGNXWDKV-UHFFFAOYSA-N
MW553.09 g/mol
LogP7.86
Rot. Bonds7

About 4-(3-chloro-4-phenoxyanilino)-7-[5-(morpholin-4-ylmethyl)thiophen-2-yl]quinoline-3-carbonitrile

4-(3-chloro-4-phenoxyanilino)-7-[5-(morpholin-4-ylmethyl)thiophen-2-yl]quinoline-3-carbonitrile (PubChem CID 23438376) has the molecular formula C31H25ClN4O2S and a molecular weight of 553.09 g/mol. Its IUPAC name is 4-(3-chloro-4-phenoxyanilino)-7-[5-(morpholin-4-ylmethyl)thiophen-2-yl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(3-chloro-4-phenoxyanilino)-7-[5-(morpholin-4-ylmethyl)thiophen-2-yl]quinoline-3-carbonitrile
PubChem CID23438376
Molecular FormulaC31H25ClN4O2S
Molecular Weight553.09 g/mol
Exact Mass552.14
IUPAC Name4-(3-chloro-4-phenoxyanilino)-7-[5-(morpholin-4-ylmethyl)thiophen-2-yl]quinoline-3-carbonitrile
SMILESN#Cc1cnc2cc(-c3ccc(CN4CCOCC4)s3)ccc2c1Nc1ccc(Oc2ccccc2)c(Cl)c1
InChIInChI=1S/C31H25ClN4O2S/c32-27-17-23(7-10-29(27)38-24-4-2-1-3-5-24)35-31-22(18-33)19-34-28-16-21(6-9-26(28)31)30-11-8-25(39-30)20-36-12-14-37-15-13-36/h1-11,16-17,19H,12-15,20H2,(H,34,35)
InChIKeyUFHDZNIGNXWDKV-UHFFFAOYSA-N
XLogP7.86
TPSA70.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.09
LogP ≤ 57.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-phenoxyanilino)-7-[5-(morpholin-4-ylmethyl)thiophen-2-yl]quinoline-3-carbonitrile?
The IUPAC name of 4-(3-chloro-4-phenoxyanilino)-7-[5-(morpholin-4-ylmethyl)thiophen-2-yl]quinoline-3-carbonitrile (CID 23438376) is 4-(3-chloro-4-phenoxyanilino)-7-[5-(morpholin-4-ylmethyl)thiophen-2-yl]quinoline-3-carbonitrile.
What is the SMILES notation for 4-(3-chloro-4-phenoxyanilino)-7-[5-(morpholin-4-ylmethyl)thiophen-2-yl]quinoline-3-carbonitrile?
The canonical SMILES for 4-(3-chloro-4-phenoxyanilino)-7-[5-(morpholin-4-ylmethyl)thiophen-2-yl]quinoline-3-carbonitrile is N#Cc1cnc2cc(-c3ccc(CN4CCOCC4)s3)ccc2c1Nc1ccc(Oc2ccccc2)c(Cl)c1.
What is the InChIKey of 4-(3-chloro-4-phenoxyanilino)-7-[5-(morpholin-4-ylmethyl)thiophen-2-yl]quinoline-3-carbonitrile?
The InChIKey is UFHDZNIGNXWDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25ClN4O2S/c32-27-17-23(7-10-29(27)38-24-4-2-1-3-5-24)35-31-22(18-33)19-34-28-16-21(6-9-26(28)31)30-11-8-25(39-30)20-36-12-14-37-15-13-36/h1-11,16-17,19H,12-15,20H2,(H,34,35).
What are the key properties of 4-(3-chloro-4-phenoxyanilino)-7-[5-(morpholin-4-ylmethyl)thiophen-2-yl]quinoline-3-carbonitrile?
4-(3-chloro-4-phenoxyanilino)-7-[5-(morpholin-4-ylmethyl)thiophen-2-yl]quinoline-3-carbonitrile has a molecular weight of 553.09 g/mol, XLogP of 7.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-phenoxyanilino)-7-[5-(morpholin-4-ylmethyl)thiophen-2-yl]quinoline-3-carbonitrile is sourced from PubChem (CID 23438376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).