CSIFHTXAAGQRTQ-UHFFFAOYSA-N

C₂₁H₂₀BrN₃O₃S — CID 59682999

About CSIFHTXAAGQRTQ-UHFFFAOYSA-N

CSIFHTXAAGQRTQ-UHFFFAOYSA-N (PubChem CID 59682999) has the molecular formula C₂₁H₂₀BrN₃O₃S and a molecular weight of 474.38 g/mol. Its IUPAC name is methyl 8-(3-bromophenyl)-8-(4-methoxyphenyl)-6-sulfanylidene-2,3,4,7-tetrahydroimidazo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

• Compound Name: CSIFHTXAAGQRTQ-UHFFFAOYSA-N
• PubChem CID: 59682999
• Molecular Formula: C₂₁H₂₀BrN₃O₃S
• Molecular Weight: 474.38 g/mol
• Exact Mass: 473.04
• IUPAC Name: methyl 8-(3-bromophenyl)-8-(4-methoxyphenyl)-6-sulfanylidene-2,3,4,7-tetrahydroimidazo[1,5-a]pyrimidine-3-carboxylate
• SMILES: COC(=O)C1CN=C2N(C1)C(=S)NC2(c1ccc(OC)cc1)c1cccc(Br)c1
• InChI: InChI=1S/C21H20BrN3O3S/c1-27-17-8-6-14(7-9-17)21(15-4-3-5-16(22)10-15)19-23-11-13(18(26)28-2)12-25(19)20(29)24-21/h3-10,13H,11-12H2,1-2H3,(H,24,29)
• InChIKey: CSIFHTXAAGQRTQ-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 63.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.38
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CSIFHTXAAGQRTQ-UHFFFAOYSA-N?

The IUPAC name of CSIFHTXAAGQRTQ-UHFFFAOYSA-N (CID 59682999) is methyl 8-(3-bromophenyl)-8-(4-methoxyphenyl)-6-sulfanylidene-2,3,4,7-tetrahydroimidazo[1,5-a]pyrimidine-3-carboxylate.

What is the SMILES notation for CSIFHTXAAGQRTQ-UHFFFAOYSA-N?

The canonical SMILES for CSIFHTXAAGQRTQ-UHFFFAOYSA-N is COC(=O)C1CN=C2N(C1)C(=S)NC2(c1ccc(OC)cc1)c1cccc(Br)c1.

What is the InChIKey of CSIFHTXAAGQRTQ-UHFFFAOYSA-N?

The InChIKey is CSIFHTXAAGQRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O3S/c1-27-17-8-6-14(7-9-17)21(15-4-3-5-16(22)10-15)19-23-11-13(18(26)28-2)12-25(19)20(29)24-21/h3-10,13H,11-12H2,1-2H3,(H,24,29).

What are the key properties of CSIFHTXAAGQRTQ-UHFFFAOYSA-N?

CSIFHTXAAGQRTQ-UHFFFAOYSA-N has a molecular weight of 474.38 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for CSIFHTXAAGQRTQ-UHFFFAOYSA-N is sourced from PubChem (CID 59682999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 59682999 — identifiers, structure, computed properties (public domain)

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