N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]thiophene-2-carboxamide

C19H12ClFN4OS — CID 22478385

IUPACN-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1)c1cccs1
InChIInChI=1S/C19H12ClFN4OS/c20-14-9-12(3-5-15(14)21)24-18-13-8-11(4-6-16(13)22-10-23-18)25-19(26)17-2-1-7-27-17/h1-10H,(H,25,26)(H,22,23,24)
InChIKeySWNHEJLYXUAHLF-UHFFFAOYSA-N
MW398.85 g/mol
LogP5.48
Rot. Bonds4

About N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]thiophene-2-carboxamide

N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]thiophene-2-carboxamide (PubChem CID 22478385) has the molecular formula C19H12ClFN4OS and a molecular weight of 398.85 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]thiophene-2-carboxamide
PubChem CID22478385
Molecular FormulaC19H12ClFN4OS
Molecular Weight398.85 g/mol
Exact Mass398.04
IUPAC NameN-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1)c1cccs1
InChIInChI=1S/C19H12ClFN4OS/c20-14-9-12(3-5-15(14)21)24-18-13-8-11(4-6-16(13)22-10-23-18)25-19(26)17-2-1-7-27-17/h1-10H,(H,25,26)(H,22,23,24)
InChIKeySWNHEJLYXUAHLF-UHFFFAOYSA-N
XLogP5.48
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.85
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]thiophene-2-carboxamide?
The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]thiophene-2-carboxamide (CID 22478385) is N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]thiophene-2-carboxamide is O=C(Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1)c1cccs1.
What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]thiophene-2-carboxamide?
The InChIKey is SWNHEJLYXUAHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClFN4OS/c20-14-9-12(3-5-15(14)21)24-18-13-8-11(4-6-16(13)22-10-23-18)25-19(26)17-2-1-7-27-17/h1-10H,(H,25,26)(H,22,23,24).
What are the key properties of N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]thiophene-2-carboxamide?
N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]thiophene-2-carboxamide has a molecular weight of 398.85 g/mol, XLogP of 5.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]thiophene-2-carboxamide is sourced from PubChem (CID 22478385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).