N-(3-fluorophenyl)-4-[5-(hydroxymethyl)-2,4-dioxo-1H-quinazolin-3-yl]-N-methylthiophene-2-carboxamide

C21H16FN3O4S — CID 143006525

IUPACN-(3-fluorophenyl)-4-[5-(hydroxymethyl)-2,4-dioxo-1H-quinazolin-3-yl]-N-methylthiophene-2-carboxamide
SMILESCN(C(=O)c1cc(-n2c(=O)[nH]c3cccc(CO)c3c2=O)cs1)c1cccc(F)c1
InChIInChI=1S/C21H16FN3O4S/c1-24(14-6-3-5-13(22)8-14)19(27)17-9-15(11-30-17)25-20(28)18-12(10-26)4-2-7-16(18)23-21(25)29/h2-9,11,26H,10H2,1H3,(H,23,29)
InChIKeyDJQGBDPSMZRERG-UHFFFAOYSA-N
MW425.44 g/mol
LogP2.65
Rot. Bonds4

About N-(3-fluorophenyl)-4-[5-(hydroxymethyl)-2,4-dioxo-1H-quinazolin-3-yl]-N-methylthiophene-2-carboxamide

N-(3-fluorophenyl)-4-[5-(hydroxymethyl)-2,4-dioxo-1H-quinazolin-3-yl]-N-methylthiophene-2-carboxamide (PubChem CID 143006525) has the molecular formula C21H16FN3O4S and a molecular weight of 425.44 g/mol. Its IUPAC name is N-(3-fluorophenyl)-4-[5-(hydroxymethyl)-2,4-dioxo-1H-quinazolin-3-yl]-N-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-4-[5-(hydroxymethyl)-2,4-dioxo-1H-quinazolin-3-yl]-N-methylthiophene-2-carboxamide
PubChem CID143006525
Molecular FormulaC21H16FN3O4S
Molecular Weight425.44 g/mol
Exact Mass425.08
IUPAC NameN-(3-fluorophenyl)-4-[5-(hydroxymethyl)-2,4-dioxo-1H-quinazolin-3-yl]-N-methylthiophene-2-carboxamide
SMILESCN(C(=O)c1cc(-n2c(=O)[nH]c3cccc(CO)c3c2=O)cs1)c1cccc(F)c1
InChIInChI=1S/C21H16FN3O4S/c1-24(14-6-3-5-13(22)8-14)19(27)17-9-15(11-30-17)25-20(28)18-12(10-26)4-2-7-16(18)23-21(25)29/h2-9,11,26H,10H2,1H3,(H,23,29)
InChIKeyDJQGBDPSMZRERG-UHFFFAOYSA-N
XLogP2.65
TPSA95.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-4-[5-(hydroxymethyl)-2,4-dioxo-1H-quinazolin-3-yl]-N-methylthiophene-2-carboxamide?
The IUPAC name of N-(3-fluorophenyl)-4-[5-(hydroxymethyl)-2,4-dioxo-1H-quinazolin-3-yl]-N-methylthiophene-2-carboxamide (CID 143006525) is N-(3-fluorophenyl)-4-[5-(hydroxymethyl)-2,4-dioxo-1H-quinazolin-3-yl]-N-methylthiophene-2-carboxamide.
What is the SMILES notation for N-(3-fluorophenyl)-4-[5-(hydroxymethyl)-2,4-dioxo-1H-quinazolin-3-yl]-N-methylthiophene-2-carboxamide?
The canonical SMILES for N-(3-fluorophenyl)-4-[5-(hydroxymethyl)-2,4-dioxo-1H-quinazolin-3-yl]-N-methylthiophene-2-carboxamide is CN(C(=O)c1cc(-n2c(=O)[nH]c3cccc(CO)c3c2=O)cs1)c1cccc(F)c1.
What is the InChIKey of N-(3-fluorophenyl)-4-[5-(hydroxymethyl)-2,4-dioxo-1H-quinazolin-3-yl]-N-methylthiophene-2-carboxamide?
The InChIKey is DJQGBDPSMZRERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O4S/c1-24(14-6-3-5-13(22)8-14)19(27)17-9-15(11-30-17)25-20(28)18-12(10-26)4-2-7-16(18)23-21(25)29/h2-9,11,26H,10H2,1H3,(H,23,29).
What are the key properties of N-(3-fluorophenyl)-4-[5-(hydroxymethyl)-2,4-dioxo-1H-quinazolin-3-yl]-N-methylthiophene-2-carboxamide?
N-(3-fluorophenyl)-4-[5-(hydroxymethyl)-2,4-dioxo-1H-quinazolin-3-yl]-N-methylthiophene-2-carboxamide has a molecular weight of 425.44 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-4-[5-(hydroxymethyl)-2,4-dioxo-1H-quinazolin-3-yl]-N-methylthiophene-2-carboxamide is sourced from PubChem (CID 143006525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).