1-[2-ethyl-8-fluoro-4-[(4S)-4-hydroxyoxolan-3-yl]oxyquinazolin-6-yl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one

About 1-[2-ethyl-8-fluoro-4-[(4S)-4-hydroxyoxolan-3-yl]oxyquinazolin-6-yl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one

1-[2-ethyl-8-fluoro-4-[(4S)-4-hydroxyoxolan-3-yl]oxyquinazolin-6-yl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 159401248) has the molecular formula C27H26FN5O4S and a molecular weight of 535.60 g/mol. Its IUPAC name is 1-[2-ethyl-8-fluoro-4-[(4S)-4-hydroxyoxolan-3-yl]oxyquinazolin-6-yl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name	1-[2-ethyl-8-fluoro-4-[(4S)-4-hydroxyoxolan-3-yl]oxyquinazolin-6-yl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one
PubChem CID	159401248
Molecular Formula	C27H26FN5O4S
Molecular Weight	535.60 g/mol
Exact Mass	535.17
IUPAC Name	1-[2-ethyl-8-fluoro-4-[(4S)-4-hydroxyoxolan-3-yl]oxyquinazolin-6-yl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one
SMILES	[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3cc(F)c4nc(CC)nc(OC5COC[C@@H]5O)c4c3)C2=S)cc1C
InChI	InChI=1S/C27H26FN5O4S/c1-6-22-30-23-17(24(31-22)37-21-13-36-12-20(21)34)10-16(11-18(23)28)33-26(38)32(25(35)27(33,3)4)15-7-8-19(29-5)14(2)9-15/h7-11,20-21,34H,6,12-13H2,1-4H3/t20-,21?/m0/s1
InChIKey	WPUMAJMQHSYJIZ-BGERDNNASA-N
XLogP	4.25
TPSA	92.38 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	5
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.60
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[2-ethyl-8-fluoro-4-[(4S)-4-hydroxyoxolan-3-yl]oxyquinazolin-6-yl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one?

The IUPAC name of 1-[2-ethyl-8-fluoro-4-[(4S)-4-hydroxyoxolan-3-yl]oxyquinazolin-6-yl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one (CID 159401248) is 1-[2-ethyl-8-fluoro-4-[(4S)-4-hydroxyoxolan-3-yl]oxyquinazolin-6-yl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one.

What is the SMILES notation for 1-[2-ethyl-8-fluoro-4-[(4S)-4-hydroxyoxolan-3-yl]oxyquinazolin-6-yl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one?

The canonical SMILES for 1-[2-ethyl-8-fluoro-4-[(4S)-4-hydroxyoxolan-3-yl]oxyquinazolin-6-yl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one is [C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3cc(F)c4nc(CC)nc(OC5COC[C@@H]5O)c4c3)C2=S)cc1C.

What is the InChIKey of 1-[2-ethyl-8-fluoro-4-[(4S)-4-hydroxyoxolan-3-yl]oxyquinazolin-6-yl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one?

The InChIKey is WPUMAJMQHSYJIZ-BGERDNNASA-N. The full InChI is InChI=1S/C27H26FN5O4S/c1-6-22-30-23-17(24(31-22)37-21-13-36-12-20(21)34)10-16(11-18(23)28)33-26(38)32(25(35)27(33,3)4)15-7-8-19(29-5)14(2)9-15/h7-11,20-21,34H,6,12-13H2,1-4H3/t20-,21?/m0/s1.

What are the key properties of 1-[2-ethyl-8-fluoro-4-[(4S)-4-hydroxyoxolan-3-yl]oxyquinazolin-6-yl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one?

1-[2-ethyl-8-fluoro-4-[(4S)-4-hydroxyoxolan-3-yl]oxyquinazolin-6-yl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 535.60 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-ethyl-8-fluoro-4-[(4S)-4-hydroxyoxolan-3-yl]oxyquinazolin-6-yl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 159401248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).