N-(3-ethoxypropyl)-5-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1,3,4-thiadiazol-2-amine

C20H21N5O2S3 — CID 24623849

About N-(3-ethoxypropyl)-5-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1,3,4-thiadiazol-2-amine

N-(3-ethoxypropyl)-5-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1,3,4-thiadiazol-2-amine (PubChem CID 24623849) has the molecular formula C20H21N5O2S3 and a molecular weight of 459.62 g/mol. Its IUPAC name is N-(3-ethoxypropyl)-5-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

• Compound Name: N-(3-ethoxypropyl)-5-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1,3,4-thiadiazol-2-amine
• PubChem CID: 24623849
• Molecular Formula: C20H21N5O2S3
• Molecular Weight: 459.62 g/mol
• Exact Mass: 459.09
• IUPAC Name: N-(3-ethoxypropyl)-5-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1,3,4-thiadiazol-2-amine
• SMILES: CCOCCCNc1nnc(Sc2ncnc3scc(-c4ccc(OC)cc4)c23)s1
• InChI: InChI=1S/C20H21N5O2S3/c1-3-27-10-4-9-21-19-24-25-20(30-19)29-18-16-15(11-28-17(16)22-12-23-18)13-5-7-14(26-2)8-6-13/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,21,24)
• InChIKey: BHLCGZPKQARHMJ-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 82.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.62
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxypropyl)-5-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1,3,4-thiadiazol-2-amine?

The IUPAC name of N-(3-ethoxypropyl)-5-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1,3,4-thiadiazol-2-amine (CID 24623849) is N-(3-ethoxypropyl)-5-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1,3,4-thiadiazol-2-amine.

What is the SMILES notation for N-(3-ethoxypropyl)-5-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1,3,4-thiadiazol-2-amine?

The canonical SMILES for N-(3-ethoxypropyl)-5-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1,3,4-thiadiazol-2-amine is CCOCCCNc1nnc(Sc2ncnc3scc(-c4ccc(OC)cc4)c23)s1.

What is the InChIKey of N-(3-ethoxypropyl)-5-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1,3,4-thiadiazol-2-amine?

The InChIKey is BHLCGZPKQARHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2S3/c1-3-27-10-4-9-21-19-24-25-20(30-19)29-18-16-15(11-28-17(16)22-12-23-18)13-5-7-14(26-2)8-6-13/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,21,24).

What are the key properties of N-(3-ethoxypropyl)-5-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1,3,4-thiadiazol-2-amine?

N-(3-ethoxypropyl)-5-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1,3,4-thiadiazol-2-amine has a molecular weight of 459.62 g/mol, XLogP of 5.21, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-ethoxypropyl)-5-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 24623849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).