2,4-dichloro-5-fluoro-N-[4-methyl-3-(morpholine-4-carbonyl)-5-phenylthiophen-2-yl]benzamide

C23H19Cl2FN2O3S — CID 16563413

IUPAC2,4-dichloro-5-fluoro-N-[4-methyl-3-(morpholine-4-carbonyl)-5-phenylthiophen-2-yl]benzamide
SMILESCc1c(-c2ccccc2)sc(NC(=O)c2cc(F)c(Cl)cc2Cl)c1C(=O)N1CCOCC1
InChIInChI=1S/C23H19Cl2FN2O3S/c1-13-19(23(30)28-7-9-31-10-8-28)22(32-20(13)14-5-3-2-4-6-14)27-21(29)15-11-18(26)17(25)12-16(15)24/h2-6,11-12H,7-10H2,1H3,(H,27,29)
InChIKeyUZOOOCPMOLTZPQ-UHFFFAOYSA-N
MW493.39 g/mol
LogP5.89
Rot. Bonds4

About 2,4-dichloro-5-fluoro-N-[4-methyl-3-(morpholine-4-carbonyl)-5-phenylthiophen-2-yl]benzamide

2,4-dichloro-5-fluoro-N-[4-methyl-3-(morpholine-4-carbonyl)-5-phenylthiophen-2-yl]benzamide (PubChem CID 16563413) has the molecular formula C23H19Cl2FN2O3S and a molecular weight of 493.39 g/mol. Its IUPAC name is 2,4-dichloro-5-fluoro-N-[4-methyl-3-(morpholine-4-carbonyl)-5-phenylthiophen-2-yl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-5-fluoro-N-[4-methyl-3-(morpholine-4-carbonyl)-5-phenylthiophen-2-yl]benzamide
PubChem CID16563413
Molecular FormulaC23H19Cl2FN2O3S
Molecular Weight493.39 g/mol
Exact Mass492.05
IUPAC Name2,4-dichloro-5-fluoro-N-[4-methyl-3-(morpholine-4-carbonyl)-5-phenylthiophen-2-yl]benzamide
SMILESCc1c(-c2ccccc2)sc(NC(=O)c2cc(F)c(Cl)cc2Cl)c1C(=O)N1CCOCC1
InChIInChI=1S/C23H19Cl2FN2O3S/c1-13-19(23(30)28-7-9-31-10-8-28)22(32-20(13)14-5-3-2-4-6-14)27-21(29)15-11-18(26)17(25)12-16(15)24/h2-6,11-12H,7-10H2,1H3,(H,27,29)
InChIKeyUZOOOCPMOLTZPQ-UHFFFAOYSA-N
XLogP5.89
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.39
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-5-fluoro-N-[4-methyl-3-(morpholine-4-carbonyl)-5-phenylthiophen-2-yl]benzamide?
The IUPAC name of 2,4-dichloro-5-fluoro-N-[4-methyl-3-(morpholine-4-carbonyl)-5-phenylthiophen-2-yl]benzamide (CID 16563413) is 2,4-dichloro-5-fluoro-N-[4-methyl-3-(morpholine-4-carbonyl)-5-phenylthiophen-2-yl]benzamide.
What is the SMILES notation for 2,4-dichloro-5-fluoro-N-[4-methyl-3-(morpholine-4-carbonyl)-5-phenylthiophen-2-yl]benzamide?
The canonical SMILES for 2,4-dichloro-5-fluoro-N-[4-methyl-3-(morpholine-4-carbonyl)-5-phenylthiophen-2-yl]benzamide is Cc1c(-c2ccccc2)sc(NC(=O)c2cc(F)c(Cl)cc2Cl)c1C(=O)N1CCOCC1.
What is the InChIKey of 2,4-dichloro-5-fluoro-N-[4-methyl-3-(morpholine-4-carbonyl)-5-phenylthiophen-2-yl]benzamide?
The InChIKey is UZOOOCPMOLTZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2FN2O3S/c1-13-19(23(30)28-7-9-31-10-8-28)22(32-20(13)14-5-3-2-4-6-14)27-21(29)15-11-18(26)17(25)12-16(15)24/h2-6,11-12H,7-10H2,1H3,(H,27,29).
What are the key properties of 2,4-dichloro-5-fluoro-N-[4-methyl-3-(morpholine-4-carbonyl)-5-phenylthiophen-2-yl]benzamide?
2,4-dichloro-5-fluoro-N-[4-methyl-3-(morpholine-4-carbonyl)-5-phenylthiophen-2-yl]benzamide has a molecular weight of 493.39 g/mol, XLogP of 5.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-5-fluoro-N-[4-methyl-3-(morpholine-4-carbonyl)-5-phenylthiophen-2-yl]benzamide is sourced from PubChem (CID 16563413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).