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

C26H23ClFN3OS — CID 18435991

IUPAC4-(5-chlorothiophen-2-yl)-2-fluoro-N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide
SMILESCc1c(NC(=O)c2ccc(-c3ccc(Cl)s3)cc2F)ccc2cc(CN3CCCC3)cnc12
InChIInChI=1S/C26H23ClFN3OS/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/h4-9,12-14H,2-3,10-11,15H2,1H3,(H,30,32)
InChIKeyKOXXEAISQKIORK-UHFFFAOYSA-N
MW480.01 g/mol
LogP6.91
Rot. Bonds5

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

4-(5-chlorothiophen-2-yl)-2-fluoro-N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide (PubChem CID 18435991) has the molecular formula C26H23ClFN3OS and a molecular weight of 480.01 g/mol. Its IUPAC name is 4-(5-chlorothiophen-2-yl)-2-fluoro-N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide.

Molecular Properties

Compound Name4-(5-chlorothiophen-2-yl)-2-fluoro-N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide
PubChem CID18435991
Molecular FormulaC26H23ClFN3OS
Molecular Weight480.01 g/mol
Exact Mass479.12
IUPAC Name4-(5-chlorothiophen-2-yl)-2-fluoro-N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide
SMILESCc1c(NC(=O)c2ccc(-c3ccc(Cl)s3)cc2F)ccc2cc(CN3CCCC3)cnc12
InChIInChI=1S/C26H23ClFN3OS/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/h4-9,12-14H,2-3,10-11,15H2,1H3,(H,30,32)
InChIKeyKOXXEAISQKIORK-UHFFFAOYSA-N
XLogP6.91
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.01
LogP ≤ 56.91
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-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide?
The IUPAC name of 4-(5-chlorothiophen-2-yl)-2-fluoro-N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide (CID 18435991) is 4-(5-chlorothiophen-2-yl)-2-fluoro-N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide.
What is the SMILES notation for 4-(5-chlorothiophen-2-yl)-2-fluoro-N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide?
The canonical SMILES for 4-(5-chlorothiophen-2-yl)-2-fluoro-N-[8-methyl-3-(pyrrolidin-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-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide?
The InChIKey is KOXXEAISQKIORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN3OS/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/h4-9,12-14H,2-3,10-11,15H2,1H3,(H,30,32).
What are the key properties of 4-(5-chlorothiophen-2-yl)-2-fluoro-N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide?
4-(5-chlorothiophen-2-yl)-2-fluoro-N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide has a molecular weight of 480.01 g/mol, XLogP of 6.91, 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-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide is sourced from PubChem (CID 18435991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).