2-[2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]ethyl-methylsulfanylcarbothioylamino]acetic acid

C25H33FN4O4S2 — CID 59311097

About 2-[2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]ethyl-methylsulfanylcarbothioylamino]acetic acid

2-[2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]ethyl-methylsulfanylcarbothioylamino]acetic acid (PubChem CID 59311097) has the molecular formula C25H33FN4O4S2 and a molecular weight of 536.70 g/mol. Its IUPAC name is 2-[2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]ethyl-methylsulfanylcarbothioylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]ethyl-methylsulfanylcarbothioylamino]acetic acid
• PubChem CID: 59311097
• Molecular Formula: C25H33FN4O4S2
• Molecular Weight: 536.70 g/mol
• Exact Mass: 536.19
• IUPAC Name: 2-[2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]ethyl-methylsulfanylcarbothioylamino]acetic acid
• SMILES: CSC(=S)N(CCn1c(=O)c2cc(F)c(NC3CCCCC3)cc2n(C2CCCC2)c1=O)CC(=O)O
• InChI: InChI=1S/C25H33FN4O4S2/c1-36-25(35)28(15-22(31)32)11-12-29-23(33)18-13-19(26)20(27-16-7-3-2-4-8-16)14-21(18)30(24(29)34)17-9-5-6-10-17/h13-14,16-17,27H,2-12,15H2,1H3,(H,31,32)
• InChIKey: TZNVUPWTSUJUDB-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 96.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.70
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]ethyl-methylsulfanylcarbothioylamino]acetic acid?

The IUPAC name of 2-[2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]ethyl-methylsulfanylcarbothioylamino]acetic acid (CID 59311097) is 2-[2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]ethyl-methylsulfanylcarbothioylamino]acetic acid.

What is the SMILES notation for 2-[2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]ethyl-methylsulfanylcarbothioylamino]acetic acid?

The canonical SMILES for 2-[2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]ethyl-methylsulfanylcarbothioylamino]acetic acid is CSC(=S)N(CCn1c(=O)c2cc(F)c(NC3CCCCC3)cc2n(C2CCCC2)c1=O)CC(=O)O.

What is the InChIKey of 2-[2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]ethyl-methylsulfanylcarbothioylamino]acetic acid?

The InChIKey is TZNVUPWTSUJUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN4O4S2/c1-36-25(35)28(15-22(31)32)11-12-29-23(33)18-13-19(26)20(27-16-7-3-2-4-8-16)14-21(18)30(24(29)34)17-9-5-6-10-17/h13-14,16-17,27H,2-12,15H2,1H3,(H,31,32).

What are the key properties of 2-[2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]ethyl-methylsulfanylcarbothioylamino]acetic acid?

2-[2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]ethyl-methylsulfanylcarbothioylamino]acetic acid has a molecular weight of 536.70 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]ethyl-methylsulfanylcarbothioylamino]acetic acid is sourced from PubChem (CID 59311097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).