N-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-4-oxothieno[3,2-c]quinoline-2-carboxamide

C20H14ClFN2O2S — CID 20857512

IUPACN-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-4-oxothieno[3,2-c]quinoline-2-carboxamide
SMILESCn1c(=O)c2cc(C(=O)NCc3ccc(F)cc3Cl)sc2c2ccccc21
InChIInChI=1S/C20H14ClFN2O2S/c1-24-16-5-3-2-4-13(16)18-14(20(24)26)9-17(27-18)19(25)23-10-11-6-7-12(22)8-15(11)21/h2-9H,10H2,1H3,(H,23,25)
InChIKeyJBCRWXDVFWVBTN-UHFFFAOYSA-N
MW400.86 g/mol
LogP4.48
Rot. Bonds3

About N-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-4-oxothieno[3,2-c]quinoline-2-carboxamide

N-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-4-oxothieno[3,2-c]quinoline-2-carboxamide (PubChem CID 20857512) has the molecular formula C20H14ClFN2O2S and a molecular weight of 400.86 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-4-oxothieno[3,2-c]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-4-oxothieno[3,2-c]quinoline-2-carboxamide
PubChem CID20857512
Molecular FormulaC20H14ClFN2O2S
Molecular Weight400.86 g/mol
Exact Mass400.04
IUPAC NameN-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-4-oxothieno[3,2-c]quinoline-2-carboxamide
SMILESCn1c(=O)c2cc(C(=O)NCc3ccc(F)cc3Cl)sc2c2ccccc21
InChIInChI=1S/C20H14ClFN2O2S/c1-24-16-5-3-2-4-13(16)18-14(20(24)26)9-17(27-18)19(25)23-10-11-6-7-12(22)8-15(11)21/h2-9H,10H2,1H3,(H,23,25)
InChIKeyJBCRWXDVFWVBTN-UHFFFAOYSA-N
XLogP4.48
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-4-oxothieno[3,2-c]quinoline-2-carboxamide?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-4-oxothieno[3,2-c]quinoline-2-carboxamide (CID 20857512) is N-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-4-oxothieno[3,2-c]quinoline-2-carboxamide.
What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-4-oxothieno[3,2-c]quinoline-2-carboxamide?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-4-oxothieno[3,2-c]quinoline-2-carboxamide is Cn1c(=O)c2cc(C(=O)NCc3ccc(F)cc3Cl)sc2c2ccccc21.
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-4-oxothieno[3,2-c]quinoline-2-carboxamide?
The InChIKey is JBCRWXDVFWVBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClFN2O2S/c1-24-16-5-3-2-4-13(16)18-14(20(24)26)9-17(27-18)19(25)23-10-11-6-7-12(22)8-15(11)21/h2-9H,10H2,1H3,(H,23,25).
What are the key properties of N-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-4-oxothieno[3,2-c]quinoline-2-carboxamide?
N-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-4-oxothieno[3,2-c]quinoline-2-carboxamide has a molecular weight of 400.86 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-4-oxothieno[3,2-c]quinoline-2-carboxamide is sourced from PubChem (CID 20857512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).