S-[2-(acetylsulfanylmethyl)-3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-[(2R)-2,3-dihydroxypropoxy]pyrimidin-5-yl]amino]-3-oxopropyl] ethanethioate

C28H30ClFN4O7S2 — CID 135248488

About S-[2-(acetylsulfanylmethyl)-3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-[(2R)-2,3-dihydroxypropoxy]pyrimidin-5-yl]amino]-3-oxopropyl] ethanethioate

S-[2-(acetylsulfanylmethyl)-3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-[(2R)-2,3-dihydroxypropoxy]pyrimidin-5-yl]amino]-3-oxopropyl] ethanethioate (PubChem CID 135248488) has the molecular formula C28H30ClFN4O7S2 and a molecular weight of 653.15 g/mol. Its IUPAC name is S-[2-(acetylsulfanylmethyl)-3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-[(2R)-2,3-dihydroxypropoxy]pyrimidin-5-yl]amino]-3-oxopropyl] ethanethioate.

Molecular Properties

• Compound Name: S-[2-(acetylsulfanylmethyl)-3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-[(2R)-2,3-dihydroxypropoxy]pyrimidin-5-yl]amino]-3-oxopropyl] ethanethioate
• PubChem CID: 135248488
• Molecular Formula: C28H30ClFN4O7S2
• Molecular Weight: 653.15 g/mol
• Exact Mass: 652.12
• IUPAC Name: S-[2-(acetylsulfanylmethyl)-3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-[(2R)-2,3-dihydroxypropoxy]pyrimidin-5-yl]amino]-3-oxopropyl] ethanethioate
• SMILES: CC(=O)SCC(CSC(C)=O)C(=O)Nc1c(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)ncnc1OC[C@H](O)CO
• InChI: InChI=1S/C28H30ClFN4O7S2/c1-16(36)42-13-19(14-43-17(2)37)27(39)34-25-26(31-15-32-28(25)41-12-22(38)10-35)33-21-6-7-24(23(29)9-21)40-11-18-4-3-5-20(30)8-18/h3-9,15,19,22,35,38H,10-14H2,1-2H3,(H,34,39)(H,31,32,33)/t22-/m1/s1
• InChIKey: RELKBDVMSZRCPL-JOCHJYFZSA-N
• XLogP: 4.44
• TPSA: 159.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.15
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-[2-(acetylsulfanylmethyl)-3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-[(2R)-2,3-dihydroxypropoxy]pyrimidin-5-yl]amino]-3-oxopropyl] ethanethioate?

The IUPAC name of S-[2-(acetylsulfanylmethyl)-3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-[(2R)-2,3-dihydroxypropoxy]pyrimidin-5-yl]amino]-3-oxopropyl] ethanethioate (CID 135248488) is S-[2-(acetylsulfanylmethyl)-3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-[(2R)-2,3-dihydroxypropoxy]pyrimidin-5-yl]amino]-3-oxopropyl] ethanethioate.

What is the SMILES notation for S-[2-(acetylsulfanylmethyl)-3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-[(2R)-2,3-dihydroxypropoxy]pyrimidin-5-yl]amino]-3-oxopropyl] ethanethioate?

The canonical SMILES for S-[2-(acetylsulfanylmethyl)-3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-[(2R)-2,3-dihydroxypropoxy]pyrimidin-5-yl]amino]-3-oxopropyl] ethanethioate is CC(=O)SCC(CSC(C)=O)C(=O)Nc1c(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)ncnc1OC[C@H](O)CO.

What is the InChIKey of S-[2-(acetylsulfanylmethyl)-3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-[(2R)-2,3-dihydroxypropoxy]pyrimidin-5-yl]amino]-3-oxopropyl] ethanethioate?

The InChIKey is RELKBDVMSZRCPL-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H30ClFN4O7S2/c1-16(36)42-13-19(14-43-17(2)37)27(39)34-25-26(31-15-32-28(25)41-12-22(38)10-35)33-21-6-7-24(23(29)9-21)40-11-18-4-3-5-20(30)8-18/h3-9,15,19,22,35,38H,10-14H2,1-2H3,(H,34,39)(H,31,32,33)/t22-/m1/s1.

What are the key properties of S-[2-(acetylsulfanylmethyl)-3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-[(2R)-2,3-dihydroxypropoxy]pyrimidin-5-yl]amino]-3-oxopropyl] ethanethioate?

S-[2-(acetylsulfanylmethyl)-3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-[(2R)-2,3-dihydroxypropoxy]pyrimidin-5-yl]amino]-3-oxopropyl] ethanethioate has a molecular weight of 653.15 g/mol, XLogP of 4.44, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-(acetylsulfanylmethyl)-3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-[(2R)-2,3-dihydroxypropoxy]pyrimidin-5-yl]amino]-3-oxopropyl] ethanethioate is sourced from PubChem (CID 135248488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).