4-[4-(furan-3-ylmethyl)anilino]-7-[5-[(pyridin-4-ylmethylamino)methyl]thiophen-3-yl]quinoline-3-carbonitrile

C32H25N5OS — CID 23437885

IUPAC4-[4-(furan-3-ylmethyl)anilino]-7-[5-[(pyridin-4-ylmethylamino)methyl]thiophen-3-yl]quinoline-3-carbonitrile
SMILESN#Cc1cnc2cc(-c3csc(CNCc4ccncc4)c3)ccc2c1Nc1ccc(Cc2ccoc2)cc1
InChIInChI=1S/C32H25N5OS/c33-16-27-18-36-31-15-25(26-14-29(39-21-26)19-35-17-23-7-10-34-11-8-23)3-6-30(31)32(27)37-28-4-1-22(2-5-28)13-24-9-12-38-20-24/h1-12,14-15,18,20-21,35H,13,17,19H2,(H,36,37)
InChIKeyBODYRCAPMJHWLS-UHFFFAOYSA-N
MW527.65 g/mol
LogP7.45
Rot. Bonds9

About 4-[4-(furan-3-ylmethyl)anilino]-7-[5-[(pyridin-4-ylmethylamino)methyl]thiophen-3-yl]quinoline-3-carbonitrile

4-[4-(furan-3-ylmethyl)anilino]-7-[5-[(pyridin-4-ylmethylamino)methyl]thiophen-3-yl]quinoline-3-carbonitrile (PubChem CID 23437885) has the molecular formula C32H25N5OS and a molecular weight of 527.65 g/mol. Its IUPAC name is 4-[4-(furan-3-ylmethyl)anilino]-7-[5-[(pyridin-4-ylmethylamino)methyl]thiophen-3-yl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[4-(furan-3-ylmethyl)anilino]-7-[5-[(pyridin-4-ylmethylamino)methyl]thiophen-3-yl]quinoline-3-carbonitrile
PubChem CID23437885
Molecular FormulaC32H25N5OS
Molecular Weight527.65 g/mol
Exact Mass527.18
IUPAC Name4-[4-(furan-3-ylmethyl)anilino]-7-[5-[(pyridin-4-ylmethylamino)methyl]thiophen-3-yl]quinoline-3-carbonitrile
SMILESN#Cc1cnc2cc(-c3csc(CNCc4ccncc4)c3)ccc2c1Nc1ccc(Cc2ccoc2)cc1
InChIInChI=1S/C32H25N5OS/c33-16-27-18-36-31-15-25(26-14-29(39-21-26)19-35-17-23-7-10-34-11-8-23)3-6-30(31)32(27)37-28-4-1-22(2-5-28)13-24-9-12-38-20-24/h1-12,14-15,18,20-21,35H,13,17,19H2,(H,36,37)
InChIKeyBODYRCAPMJHWLS-UHFFFAOYSA-N
XLogP7.45
TPSA86.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.65
LogP ≤ 57.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(furan-3-ylmethyl)anilino]-7-[5-[(pyridin-4-ylmethylamino)methyl]thiophen-3-yl]quinoline-3-carbonitrile?
The IUPAC name of 4-[4-(furan-3-ylmethyl)anilino]-7-[5-[(pyridin-4-ylmethylamino)methyl]thiophen-3-yl]quinoline-3-carbonitrile (CID 23437885) is 4-[4-(furan-3-ylmethyl)anilino]-7-[5-[(pyridin-4-ylmethylamino)methyl]thiophen-3-yl]quinoline-3-carbonitrile.
What is the SMILES notation for 4-[4-(furan-3-ylmethyl)anilino]-7-[5-[(pyridin-4-ylmethylamino)methyl]thiophen-3-yl]quinoline-3-carbonitrile?
The canonical SMILES for 4-[4-(furan-3-ylmethyl)anilino]-7-[5-[(pyridin-4-ylmethylamino)methyl]thiophen-3-yl]quinoline-3-carbonitrile is N#Cc1cnc2cc(-c3csc(CNCc4ccncc4)c3)ccc2c1Nc1ccc(Cc2ccoc2)cc1.
What is the InChIKey of 4-[4-(furan-3-ylmethyl)anilino]-7-[5-[(pyridin-4-ylmethylamino)methyl]thiophen-3-yl]quinoline-3-carbonitrile?
The InChIKey is BODYRCAPMJHWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25N5OS/c33-16-27-18-36-31-15-25(26-14-29(39-21-26)19-35-17-23-7-10-34-11-8-23)3-6-30(31)32(27)37-28-4-1-22(2-5-28)13-24-9-12-38-20-24/h1-12,14-15,18,20-21,35H,13,17,19H2,(H,36,37).
What are the key properties of 4-[4-(furan-3-ylmethyl)anilino]-7-[5-[(pyridin-4-ylmethylamino)methyl]thiophen-3-yl]quinoline-3-carbonitrile?
4-[4-(furan-3-ylmethyl)anilino]-7-[5-[(pyridin-4-ylmethylamino)methyl]thiophen-3-yl]quinoline-3-carbonitrile has a molecular weight of 527.65 g/mol, XLogP of 7.45, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(furan-3-ylmethyl)anilino]-7-[5-[(pyridin-4-ylmethylamino)methyl]thiophen-3-yl]quinoline-3-carbonitrile is sourced from PubChem (CID 23437885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).