2,5-dimethylthiophene;ethenone;1-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-methylurea

C25H26FN5O4S — CID 143459285

IUPAC2,5-dimethylthiophene;ethenone;1-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-methylurea
SMILESC=C=O.CNC(=O)Nc1ccc(-n2c(=O)[nH]c3cc(NC)c(F)cc3c2=O)cc1.Cc1ccc(C)s1
InChIInChI=1S/C17H16FN5O3.C6H8S.C2H2O/c1-19-14-8-13-11(7-12(14)18)15(24)23(17(26)22-13)10-5-3-9(4-6-10)21-16(25)20-2;1-5-3-4-6(2)7-5;1-2-3/h3-8,19H,1-2H3,(H,22,26)(H2,20,21,25);3-4H,1-2H3;1H2
InChIKeyOIBBHHKQVWKDEX-UHFFFAOYSA-N
MW511.58 g/mol
LogP3.98
Rot. Bonds3

About 2,5-dimethylthiophene;ethenone;1-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-methylurea

2,5-dimethylthiophene;ethenone;1-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-methylurea (PubChem CID 143459285) has the molecular formula C25H26FN5O4S and a molecular weight of 511.58 g/mol. Its IUPAC name is 2,5-dimethylthiophene;ethenone;1-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-methylurea.

Molecular Properties

Compound Name2,5-dimethylthiophene;ethenone;1-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-methylurea
PubChem CID143459285
Molecular FormulaC25H26FN5O4S
Molecular Weight511.58 g/mol
Exact Mass511.17
IUPAC Name2,5-dimethylthiophene;ethenone;1-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-methylurea
SMILESC=C=O.CNC(=O)Nc1ccc(-n2c(=O)[nH]c3cc(NC)c(F)cc3c2=O)cc1.Cc1ccc(C)s1
InChIInChI=1S/C17H16FN5O3.C6H8S.C2H2O/c1-19-14-8-13-11(7-12(14)18)15(24)23(17(26)22-13)10-5-3-9(4-6-10)21-16(25)20-2;1-5-3-4-6(2)7-5;1-2-3/h3-8,19H,1-2H3,(H,22,26)(H2,20,21,25);3-4H,1-2H3;1H2
InChIKeyOIBBHHKQVWKDEX-UHFFFAOYSA-N
XLogP3.98
TPSA125.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.58
LogP ≤ 53.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2,5-dimethylthiophene;ethenone;1-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-methylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethylthiophene;ethenone;1-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-methylurea?
The IUPAC name of 2,5-dimethylthiophene;ethenone;1-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-methylurea (CID 143459285) is 2,5-dimethylthiophene;ethenone;1-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-methylurea.
What is the SMILES notation for 2,5-dimethylthiophene;ethenone;1-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-methylurea?
The canonical SMILES for 2,5-dimethylthiophene;ethenone;1-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-methylurea is C=C=O.CNC(=O)Nc1ccc(-n2c(=O)[nH]c3cc(NC)c(F)cc3c2=O)cc1.Cc1ccc(C)s1.
What is the InChIKey of 2,5-dimethylthiophene;ethenone;1-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-methylurea?
The InChIKey is OIBBHHKQVWKDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5O3.C6H8S.C2H2O/c1-19-14-8-13-11(7-12(14)18)15(24)23(17(26)22-13)10-5-3-9(4-6-10)21-16(25)20-2;1-5-3-4-6(2)7-5;1-2-3/h3-8,19H,1-2H3,(H,22,26)(H2,20,21,25);3-4H,1-2H3;1H2.
What are the key properties of 2,5-dimethylthiophene;ethenone;1-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-methylurea?
2,5-dimethylthiophene;ethenone;1-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-methylurea has a molecular weight of 511.58 g/mol, XLogP of 3.98, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethylthiophene;ethenone;1-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-methylurea is sourced from PubChem (CID 143459285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).