ethyl 2-[[6-[2-fluoropropyl-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyrimidine-5-carboxylate

C24H27FN4O3S2 — CID 143917711

About ethyl 2-[[6-[2-fluoropropyl-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyrimidine-5-carboxylate

ethyl 2-[[6-[2-fluoropropyl-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyrimidine-5-carboxylate (PubChem CID 143917711) has the molecular formula C24H27FN4O3S2 and a molecular weight of 502.64 g/mol. Its IUPAC name is ethyl 2-[[6-[2-fluoropropyl-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[6-[2-fluoropropyl-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyrimidine-5-carboxylate
• PubChem CID: 143917711
• Molecular Formula: C24H27FN4O3S2
• Molecular Weight: 502.64 g/mol
• Exact Mass: 502.15
• IUPAC Name: ethyl 2-[[6-[2-fluoropropyl-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyrimidine-5-carboxylate
• SMILES: CCOC(=O)c1cnc(COc2cc3c(cc2N(CC(C)F)Sc2nc(C)cs2)CCC3)nc1
• InChI: InChI=1S/C24H27FN4O3S2/c1-4-31-23(30)19-10-26-22(27-11-19)13-32-21-9-18-7-5-6-17(18)8-20(21)29(12-15(2)25)34-24-28-16(3)14-33-24/h8-11,14-15H,4-7,12-13H2,1-3H3
• InChIKey: XEXMQOVRQOJOAB-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 77.44 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.64
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-[2-fluoropropyl-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyrimidine-5-carboxylate?

The IUPAC name of ethyl 2-[[6-[2-fluoropropyl-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyrimidine-5-carboxylate (CID 143917711) is ethyl 2-[[6-[2-fluoropropyl-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 2-[[6-[2-fluoropropyl-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyrimidine-5-carboxylate?

The canonical SMILES for ethyl 2-[[6-[2-fluoropropyl-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(COc2cc3c(cc2N(CC(C)F)Sc2nc(C)cs2)CCC3)nc1.

What is the InChIKey of ethyl 2-[[6-[2-fluoropropyl-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyrimidine-5-carboxylate?

The InChIKey is XEXMQOVRQOJOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O3S2/c1-4-31-23(30)19-10-26-22(27-11-19)13-32-21-9-18-7-5-6-17(18)8-20(21)29(12-15(2)25)34-24-28-16(3)14-33-24/h8-11,14-15H,4-7,12-13H2,1-3H3.

What are the key properties of ethyl 2-[[6-[2-fluoropropyl-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyrimidine-5-carboxylate?

ethyl 2-[[6-[2-fluoropropyl-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyrimidine-5-carboxylate has a molecular weight of 502.64 g/mol, XLogP of 5.36, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[6-[2-fluoropropyl-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyrimidine-5-carboxylate is sourced from PubChem (CID 143917711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).