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

C30H26N4O2S — CID 23438338

IUPAC4-[4-(furan-3-ylmethyl)anilino]-7-[5-(morpholin-4-ylmethyl)thiophen-3-yl]quinoline-3-carbonitrile
SMILESN#Cc1cnc2cc(-c3csc(CN4CCOCC4)c3)ccc2c1Nc1ccc(Cc2ccoc2)cc1
InChIInChI=1S/C30H26N4O2S/c31-16-25-17-32-29-15-23(24-14-27(37-20-24)18-34-8-11-35-12-9-34)3-6-28(29)30(25)33-26-4-1-21(2-5-26)13-22-7-10-36-19-22/h1-7,10,14-15,17,19-20H,8-9,11-13,18H2,(H,32,33)
InChIKeyMQZKXKYNKHCCIF-UHFFFAOYSA-N
MW506.63 g/mol
LogP6.59
Rot. Bonds7

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

4-[4-(furan-3-ylmethyl)anilino]-7-[5-(morpholin-4-ylmethyl)thiophen-3-yl]quinoline-3-carbonitrile (PubChem CID 23438338) has the molecular formula C30H26N4O2S and a molecular weight of 506.63 g/mol. Its IUPAC name is 4-[4-(furan-3-ylmethyl)anilino]-7-[5-(morpholin-4-ylmethyl)thiophen-3-yl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[4-(furan-3-ylmethyl)anilino]-7-[5-(morpholin-4-ylmethyl)thiophen-3-yl]quinoline-3-carbonitrile
PubChem CID23438338
Molecular FormulaC30H26N4O2S
Molecular Weight506.63 g/mol
Exact Mass506.18
IUPAC Name4-[4-(furan-3-ylmethyl)anilino]-7-[5-(morpholin-4-ylmethyl)thiophen-3-yl]quinoline-3-carbonitrile
SMILESN#Cc1cnc2cc(-c3csc(CN4CCOCC4)c3)ccc2c1Nc1ccc(Cc2ccoc2)cc1
InChIInChI=1S/C30H26N4O2S/c31-16-25-17-32-29-15-23(24-14-27(37-20-24)18-34-8-11-35-12-9-34)3-6-28(29)30(25)33-26-4-1-21(2-5-26)13-22-7-10-36-19-22/h1-7,10,14-15,17,19-20H,8-9,11-13,18H2,(H,32,33)
InChIKeyMQZKXKYNKHCCIF-UHFFFAOYSA-N
XLogP6.59
TPSA74.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.63
LogP ≤ 56.59
H-Bond Donors ≤ 51
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-(morpholin-4-ylmethyl)thiophen-3-yl]quinoline-3-carbonitrile?
The IUPAC name of 4-[4-(furan-3-ylmethyl)anilino]-7-[5-(morpholin-4-ylmethyl)thiophen-3-yl]quinoline-3-carbonitrile (CID 23438338) is 4-[4-(furan-3-ylmethyl)anilino]-7-[5-(morpholin-4-ylmethyl)thiophen-3-yl]quinoline-3-carbonitrile.
What is the SMILES notation for 4-[4-(furan-3-ylmethyl)anilino]-7-[5-(morpholin-4-ylmethyl)thiophen-3-yl]quinoline-3-carbonitrile?
The canonical SMILES for 4-[4-(furan-3-ylmethyl)anilino]-7-[5-(morpholin-4-ylmethyl)thiophen-3-yl]quinoline-3-carbonitrile is N#Cc1cnc2cc(-c3csc(CN4CCOCC4)c3)ccc2c1Nc1ccc(Cc2ccoc2)cc1.
What is the InChIKey of 4-[4-(furan-3-ylmethyl)anilino]-7-[5-(morpholin-4-ylmethyl)thiophen-3-yl]quinoline-3-carbonitrile?
The InChIKey is MQZKXKYNKHCCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O2S/c31-16-25-17-32-29-15-23(24-14-27(37-20-24)18-34-8-11-35-12-9-34)3-6-28(29)30(25)33-26-4-1-21(2-5-26)13-22-7-10-36-19-22/h1-7,10,14-15,17,19-20H,8-9,11-13,18H2,(H,32,33).
What are the key properties of 4-[4-(furan-3-ylmethyl)anilino]-7-[5-(morpholin-4-ylmethyl)thiophen-3-yl]quinoline-3-carbonitrile?
4-[4-(furan-3-ylmethyl)anilino]-7-[5-(morpholin-4-ylmethyl)thiophen-3-yl]quinoline-3-carbonitrile has a molecular weight of 506.63 g/mol, XLogP of 6.59, 7 rotatable bonds, 1 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-(morpholin-4-ylmethyl)thiophen-3-yl]quinoline-3-carbonitrile is sourced from PubChem (CID 23438338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).