5-[1-[(2-chloro-4-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-(thiophen-2-ylmethyl)pentanamide

C25H23ClFN3O3S — CID 27371204

IUPAC5-[1-[(2-chloro-4-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-(thiophen-2-ylmethyl)pentanamide
SMILESO=C(CCCCn1c(=O)c2ccccc2n(Cc2ccc(F)cc2Cl)c1=O)NCc1cccs1
InChIInChI=1S/C25H23ClFN3O3S/c26-21-14-18(27)11-10-17(21)16-30-22-8-2-1-7-20(22)24(32)29(25(30)33)12-4-3-9-23(31)28-15-19-6-5-13-34-19/h1-2,5-8,10-11,13-14H,3-4,9,12,15-16H2,(H,28,31)
InChIKeyZSJBNNXCZWFAAS-UHFFFAOYSA-N
MW500.00 g/mol
LogP4.55
Rot. Bonds9

About 5-[1-[(2-chloro-4-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-(thiophen-2-ylmethyl)pentanamide

5-[1-[(2-chloro-4-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-(thiophen-2-ylmethyl)pentanamide (PubChem CID 27371204) has the molecular formula C25H23ClFN3O3S and a molecular weight of 500.00 g/mol. Its IUPAC name is 5-[1-[(2-chloro-4-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-(thiophen-2-ylmethyl)pentanamide.

Molecular Properties

Compound Name5-[1-[(2-chloro-4-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-(thiophen-2-ylmethyl)pentanamide
PubChem CID27371204
Molecular FormulaC25H23ClFN3O3S
Molecular Weight500.00 g/mol
Exact Mass499.11
IUPAC Name5-[1-[(2-chloro-4-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-(thiophen-2-ylmethyl)pentanamide
SMILESO=C(CCCCn1c(=O)c2ccccc2n(Cc2ccc(F)cc2Cl)c1=O)NCc1cccs1
InChIInChI=1S/C25H23ClFN3O3S/c26-21-14-18(27)11-10-17(21)16-30-22-8-2-1-7-20(22)24(32)29(25(30)33)12-4-3-9-23(31)28-15-19-6-5-13-34-19/h1-2,5-8,10-11,13-14H,3-4,9,12,15-16H2,(H,28,31)
InChIKeyZSJBNNXCZWFAAS-UHFFFAOYSA-N
XLogP4.55
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500500.00
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(2-chloro-4-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-(thiophen-2-ylmethyl)pentanamide?
The IUPAC name of 5-[1-[(2-chloro-4-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-(thiophen-2-ylmethyl)pentanamide (CID 27371204) is 5-[1-[(2-chloro-4-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-(thiophen-2-ylmethyl)pentanamide.
What is the SMILES notation for 5-[1-[(2-chloro-4-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-(thiophen-2-ylmethyl)pentanamide?
The canonical SMILES for 5-[1-[(2-chloro-4-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-(thiophen-2-ylmethyl)pentanamide is O=C(CCCCn1c(=O)c2ccccc2n(Cc2ccc(F)cc2Cl)c1=O)NCc1cccs1.
What is the InChIKey of 5-[1-[(2-chloro-4-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-(thiophen-2-ylmethyl)pentanamide?
The InChIKey is ZSJBNNXCZWFAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN3O3S/c26-21-14-18(27)11-10-17(21)16-30-22-8-2-1-7-20(22)24(32)29(25(30)33)12-4-3-9-23(31)28-15-19-6-5-13-34-19/h1-2,5-8,10-11,13-14H,3-4,9,12,15-16H2,(H,28,31).
What are the key properties of 5-[1-[(2-chloro-4-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-(thiophen-2-ylmethyl)pentanamide?
5-[1-[(2-chloro-4-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-(thiophen-2-ylmethyl)pentanamide has a molecular weight of 500.00 g/mol, XLogP of 4.55, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(2-chloro-4-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-(thiophen-2-ylmethyl)pentanamide is sourced from PubChem (CID 27371204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).