S-[2-(acetylsulfanylmethyl)-3-[[7-methoxy-4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]amino]-3-oxopropyl] ethanethioate

C30H31N5O5S2 — CID 135251935

About S-[2-(acetylsulfanylmethyl)-3-[[7-methoxy-4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]amino]-3-oxopropyl] ethanethioate

S-[2-(acetylsulfanylmethyl)-3-[[7-methoxy-4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]amino]-3-oxopropyl] ethanethioate (PubChem CID 135251935) has the molecular formula C30H31N5O5S2 and a molecular weight of 605.74 g/mol. Its IUPAC name is S-[2-(acetylsulfanylmethyl)-3-[[7-methoxy-4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]amino]-3-oxopropyl] ethanethioate.

Molecular Properties

• Compound Name: S-[2-(acetylsulfanylmethyl)-3-[[7-methoxy-4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]amino]-3-oxopropyl] ethanethioate
• PubChem CID: 135251935
• Molecular Formula: C30H31N5O5S2
• Molecular Weight: 605.74 g/mol
• Exact Mass: 605.18
• IUPAC Name: S-[2-(acetylsulfanylmethyl)-3-[[7-methoxy-4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]amino]-3-oxopropyl] ethanethioate
• SMILES: COc1cc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2cc1NC(=O)C(CSC(C)=O)CSC(C)=O
• InChI: InChI=1S/C30H31N5O5S2/c1-17-10-22(7-9-27(17)40-23-8-6-18(2)31-13-23)34-29-24-11-26(28(39-5)12-25(24)32-16-33-29)35-30(38)21(14-41-19(3)36)15-42-20(4)37/h6-13,16,21H,14-15H2,1-5H3,(H,35,38)(H,32,33,34)
• InChIKey: JKCOTRCRYPNAQP-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 132.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	605.74
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-[2-(acetylsulfanylmethyl)-3-[[7-methoxy-4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]amino]-3-oxopropyl] ethanethioate?

The IUPAC name of S-[2-(acetylsulfanylmethyl)-3-[[7-methoxy-4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]amino]-3-oxopropyl] ethanethioate (CID 135251935) is S-[2-(acetylsulfanylmethyl)-3-[[7-methoxy-4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]amino]-3-oxopropyl] ethanethioate.

What is the SMILES notation for S-[2-(acetylsulfanylmethyl)-3-[[7-methoxy-4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]amino]-3-oxopropyl] ethanethioate?

The canonical SMILES for S-[2-(acetylsulfanylmethyl)-3-[[7-methoxy-4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]amino]-3-oxopropyl] ethanethioate is COc1cc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2cc1NC(=O)C(CSC(C)=O)CSC(C)=O.

What is the InChIKey of S-[2-(acetylsulfanylmethyl)-3-[[7-methoxy-4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]amino]-3-oxopropyl] ethanethioate?

The InChIKey is JKCOTRCRYPNAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O5S2/c1-17-10-22(7-9-27(17)40-23-8-6-18(2)31-13-23)34-29-24-11-26(28(39-5)12-25(24)32-16-33-29)35-30(38)21(14-41-19(3)36)15-42-20(4)37/h6-13,16,21H,14-15H2,1-5H3,(H,35,38)(H,32,33,34).

What are the key properties of S-[2-(acetylsulfanylmethyl)-3-[[7-methoxy-4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]amino]-3-oxopropyl] ethanethioate?

S-[2-(acetylsulfanylmethyl)-3-[[7-methoxy-4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]amino]-3-oxopropyl] ethanethioate has a molecular weight of 605.74 g/mol, XLogP of 6.30, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-(acetylsulfanylmethyl)-3-[[7-methoxy-4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]amino]-3-oxopropyl] ethanethioate is sourced from PubChem (CID 135251935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).