4-(5-chlorothiophen-2-yl)-2-fluoro-N-[8-methyl-3-(pyrrol-1-ylmethyl)quinolin-7-yl]benzamide

C26H19ClFN3OS — CID 174474803

IUPAC4-(5-chlorothiophen-2-yl)-2-fluoro-N-[8-methyl-3-(pyrrol-1-ylmethyl)quinolin-7-yl]benzamide
SMILESCc1c(NC(=O)c2ccc(-c3ccc(Cl)s3)cc2F)ccc2cc(Cn3cccc3)cnc12
InChIInChI=1S/C26H19ClFN3OS/c1-16-22(7-5-19-12-17(14-29-25(16)19)15-31-10-2-3-11-31)30-26(32)20-6-4-18(13-21(20)28)23-8-9-24(27)33-23/h2-14H,15H2,1H3,(H,30,32)
InChIKeyNJVFCQVMNFCJKM-UHFFFAOYSA-N
MW475.98 g/mol
LogP7.17
Rot. Bonds5

About 4-(5-chlorothiophen-2-yl)-2-fluoro-N-[8-methyl-3-(pyrrol-1-ylmethyl)quinolin-7-yl]benzamide

4-(5-chlorothiophen-2-yl)-2-fluoro-N-[8-methyl-3-(pyrrol-1-ylmethyl)quinolin-7-yl]benzamide (PubChem CID 174474803) has the molecular formula C26H19ClFN3OS and a molecular weight of 475.98 g/mol. Its IUPAC name is 4-(5-chlorothiophen-2-yl)-2-fluoro-N-[8-methyl-3-(pyrrol-1-ylmethyl)quinolin-7-yl]benzamide.

Molecular Properties

Compound Name4-(5-chlorothiophen-2-yl)-2-fluoro-N-[8-methyl-3-(pyrrol-1-ylmethyl)quinolin-7-yl]benzamide
PubChem CID174474803
Molecular FormulaC26H19ClFN3OS
Molecular Weight475.98 g/mol
Exact Mass475.09
IUPAC Name4-(5-chlorothiophen-2-yl)-2-fluoro-N-[8-methyl-3-(pyrrol-1-ylmethyl)quinolin-7-yl]benzamide
SMILESCc1c(NC(=O)c2ccc(-c3ccc(Cl)s3)cc2F)ccc2cc(Cn3cccc3)cnc12
InChIInChI=1S/C26H19ClFN3OS/c1-16-22(7-5-19-12-17(14-29-25(16)19)15-31-10-2-3-11-31)30-26(32)20-6-4-18(13-21(20)28)23-8-9-24(27)33-23/h2-14H,15H2,1H3,(H,30,32)
InChIKeyNJVFCQVMNFCJKM-UHFFFAOYSA-N
XLogP7.17
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.98
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chlorothiophen-2-yl)-2-fluoro-N-[8-methyl-3-(pyrrol-1-ylmethyl)quinolin-7-yl]benzamide?
The IUPAC name of 4-(5-chlorothiophen-2-yl)-2-fluoro-N-[8-methyl-3-(pyrrol-1-ylmethyl)quinolin-7-yl]benzamide (CID 174474803) is 4-(5-chlorothiophen-2-yl)-2-fluoro-N-[8-methyl-3-(pyrrol-1-ylmethyl)quinolin-7-yl]benzamide.
What is the SMILES notation for 4-(5-chlorothiophen-2-yl)-2-fluoro-N-[8-methyl-3-(pyrrol-1-ylmethyl)quinolin-7-yl]benzamide?
The canonical SMILES for 4-(5-chlorothiophen-2-yl)-2-fluoro-N-[8-methyl-3-(pyrrol-1-ylmethyl)quinolin-7-yl]benzamide is Cc1c(NC(=O)c2ccc(-c3ccc(Cl)s3)cc2F)ccc2cc(Cn3cccc3)cnc12.
What is the InChIKey of 4-(5-chlorothiophen-2-yl)-2-fluoro-N-[8-methyl-3-(pyrrol-1-ylmethyl)quinolin-7-yl]benzamide?
The InChIKey is NJVFCQVMNFCJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClFN3OS/c1-16-22(7-5-19-12-17(14-29-25(16)19)15-31-10-2-3-11-31)30-26(32)20-6-4-18(13-21(20)28)23-8-9-24(27)33-23/h2-14H,15H2,1H3,(H,30,32).
What are the key properties of 4-(5-chlorothiophen-2-yl)-2-fluoro-N-[8-methyl-3-(pyrrol-1-ylmethyl)quinolin-7-yl]benzamide?
4-(5-chlorothiophen-2-yl)-2-fluoro-N-[8-methyl-3-(pyrrol-1-ylmethyl)quinolin-7-yl]benzamide has a molecular weight of 475.98 g/mol, XLogP of 7.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chlorothiophen-2-yl)-2-fluoro-N-[8-methyl-3-(pyrrol-1-ylmethyl)quinolin-7-yl]benzamide is sourced from PubChem (CID 174474803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).