N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[6-ethyl-2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetamide

C25H21FN4OS2 — CID 3166684

IUPACN-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[6-ethyl-2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetamide
SMILESCCc1ccc2nc(-c3ccc(F)cc3)nc(SCC(=O)Nc3sc(C)c(C)c3C#N)c2c1
InChIInChI=1S/C25H21FN4OS2/c1-4-16-5-10-21-19(11-16)24(30-23(28-21)17-6-8-18(26)9-7-17)32-13-22(31)29-25-20(12-27)14(2)15(3)33-25/h5-11H,4,13H2,1-3H3,(H,29,31)
InChIKeyCHGUETUDEUUIRH-UHFFFAOYSA-N
MW476.60 g/mol
LogP6.28
Rot. Bonds6

About N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[6-ethyl-2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetamide

N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[6-ethyl-2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetamide (PubChem CID 3166684) has the molecular formula C25H21FN4OS2 and a molecular weight of 476.60 g/mol. Its IUPAC name is N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[6-ethyl-2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[6-ethyl-2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetamide
PubChem CID3166684
Molecular FormulaC25H21FN4OS2
Molecular Weight476.60 g/mol
Exact Mass476.11
IUPAC NameN-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[6-ethyl-2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetamide
SMILESCCc1ccc2nc(-c3ccc(F)cc3)nc(SCC(=O)Nc3sc(C)c(C)c3C#N)c2c1
InChIInChI=1S/C25H21FN4OS2/c1-4-16-5-10-21-19(11-16)24(30-23(28-21)17-6-8-18(26)9-7-17)32-13-22(31)29-25-20(12-27)14(2)15(3)33-25/h5-11H,4,13H2,1-3H3,(H,29,31)
InChIKeyCHGUETUDEUUIRH-UHFFFAOYSA-N
XLogP6.28
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.60
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[6-ethyl-2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetamide?
The IUPAC name of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[6-ethyl-2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetamide (CID 3166684) is N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[6-ethyl-2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetamide.
What is the SMILES notation for N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[6-ethyl-2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetamide?
The canonical SMILES for N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[6-ethyl-2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetamide is CCc1ccc2nc(-c3ccc(F)cc3)nc(SCC(=O)Nc3sc(C)c(C)c3C#N)c2c1.
What is the InChIKey of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[6-ethyl-2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetamide?
The InChIKey is CHGUETUDEUUIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4OS2/c1-4-16-5-10-21-19(11-16)24(30-23(28-21)17-6-8-18(26)9-7-17)32-13-22(31)29-25-20(12-27)14(2)15(3)33-25/h5-11H,4,13H2,1-3H3,(H,29,31).
What are the key properties of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[6-ethyl-2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetamide?
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[6-ethyl-2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetamide has a molecular weight of 476.60 g/mol, XLogP of 6.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[6-ethyl-2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetamide is sourced from PubChem (CID 3166684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).