7-[5-[(4-ethylpiperazin-1-yl)methyl]thiophen-3-yl]-4-[4-(furan-3-ylmethyl)anilino]quinoline-3-carbonitrile

C32H31N5OS — CID 23438067

IUPAC7-[5-[(4-ethylpiperazin-1-yl)methyl]thiophen-3-yl]-4-[4-(furan-3-ylmethyl)anilino]quinoline-3-carbonitrile
SMILESCCN1CCN(Cc2cc(-c3ccc4c(Nc5ccc(Cc6ccoc6)cc5)c(C#N)cnc4c3)cs2)CC1
InChIInChI=1S/C32H31N5OS/c1-2-36-10-12-37(13-11-36)20-29-16-26(22-39-29)25-5-8-30-31(17-25)34-19-27(18-33)32(30)35-28-6-3-23(4-7-28)15-24-9-14-38-21-24/h3-9,14,16-17,19,21-22H,2,10-13,15,20H2,1H3,(H,34,35)
InChIKeyRWSUCVLMBHLCIU-UHFFFAOYSA-N
MW533.70 g/mol
LogP6.90
Rot. Bonds8

About 7-[5-[(4-ethylpiperazin-1-yl)methyl]thiophen-3-yl]-4-[4-(furan-3-ylmethyl)anilino]quinoline-3-carbonitrile

7-[5-[(4-ethylpiperazin-1-yl)methyl]thiophen-3-yl]-4-[4-(furan-3-ylmethyl)anilino]quinoline-3-carbonitrile (PubChem CID 23438067) has the molecular formula C32H31N5OS and a molecular weight of 533.70 g/mol. Its IUPAC name is 7-[5-[(4-ethylpiperazin-1-yl)methyl]thiophen-3-yl]-4-[4-(furan-3-ylmethyl)anilino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name7-[5-[(4-ethylpiperazin-1-yl)methyl]thiophen-3-yl]-4-[4-(furan-3-ylmethyl)anilino]quinoline-3-carbonitrile
PubChem CID23438067
Molecular FormulaC32H31N5OS
Molecular Weight533.70 g/mol
Exact Mass533.22
IUPAC Name7-[5-[(4-ethylpiperazin-1-yl)methyl]thiophen-3-yl]-4-[4-(furan-3-ylmethyl)anilino]quinoline-3-carbonitrile
SMILESCCN1CCN(Cc2cc(-c3ccc4c(Nc5ccc(Cc6ccoc6)cc5)c(C#N)cnc4c3)cs2)CC1
InChIInChI=1S/C32H31N5OS/c1-2-36-10-12-37(13-11-36)20-29-16-26(22-39-29)25-5-8-30-31(17-25)34-19-27(18-33)32(30)35-28-6-3-23(4-7-28)15-24-9-14-38-21-24/h3-9,14,16-17,19,21-22H,2,10-13,15,20H2,1H3,(H,34,35)
InChIKeyRWSUCVLMBHLCIU-UHFFFAOYSA-N
XLogP6.90
TPSA68.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.70
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[5-[(4-ethylpiperazin-1-yl)methyl]thiophen-3-yl]-4-[4-(furan-3-ylmethyl)anilino]quinoline-3-carbonitrile?
The IUPAC name of 7-[5-[(4-ethylpiperazin-1-yl)methyl]thiophen-3-yl]-4-[4-(furan-3-ylmethyl)anilino]quinoline-3-carbonitrile (CID 23438067) is 7-[5-[(4-ethylpiperazin-1-yl)methyl]thiophen-3-yl]-4-[4-(furan-3-ylmethyl)anilino]quinoline-3-carbonitrile.
What is the SMILES notation for 7-[5-[(4-ethylpiperazin-1-yl)methyl]thiophen-3-yl]-4-[4-(furan-3-ylmethyl)anilino]quinoline-3-carbonitrile?
The canonical SMILES for 7-[5-[(4-ethylpiperazin-1-yl)methyl]thiophen-3-yl]-4-[4-(furan-3-ylmethyl)anilino]quinoline-3-carbonitrile is CCN1CCN(Cc2cc(-c3ccc4c(Nc5ccc(Cc6ccoc6)cc5)c(C#N)cnc4c3)cs2)CC1.
What is the InChIKey of 7-[5-[(4-ethylpiperazin-1-yl)methyl]thiophen-3-yl]-4-[4-(furan-3-ylmethyl)anilino]quinoline-3-carbonitrile?
The InChIKey is RWSUCVLMBHLCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5OS/c1-2-36-10-12-37(13-11-36)20-29-16-26(22-39-29)25-5-8-30-31(17-25)34-19-27(18-33)32(30)35-28-6-3-23(4-7-28)15-24-9-14-38-21-24/h3-9,14,16-17,19,21-22H,2,10-13,15,20H2,1H3,(H,34,35).
What are the key properties of 7-[5-[(4-ethylpiperazin-1-yl)methyl]thiophen-3-yl]-4-[4-(furan-3-ylmethyl)anilino]quinoline-3-carbonitrile?
7-[5-[(4-ethylpiperazin-1-yl)methyl]thiophen-3-yl]-4-[4-(furan-3-ylmethyl)anilino]quinoline-3-carbonitrile has a molecular weight of 533.70 g/mol, XLogP of 6.90, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[(4-ethylpiperazin-1-yl)methyl]thiophen-3-yl]-4-[4-(furan-3-ylmethyl)anilino]quinoline-3-carbonitrile is sourced from PubChem (CID 23438067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).