ethyl 2-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-[2-[(4-methoxyphenyl)methyl]tetrazole-5-carbonyl]anilino]acetate

C29H28N6O4S — CID 139773746

About ethyl 2-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-[2-[(4-methoxyphenyl)methyl]tetrazole-5-carbonyl]anilino]acetate

ethyl 2-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-[2-[(4-methoxyphenyl)methyl]tetrazole-5-carbonyl]anilino]acetate (PubChem CID 139773746) has the molecular formula C29H28N6O4S and a molecular weight of 556.65 g/mol. Its IUPAC name is ethyl 2-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-[2-[(4-methoxyphenyl)methyl]tetrazole-5-carbonyl]anilino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-[2-[(4-methoxyphenyl)methyl]tetrazole-5-carbonyl]anilino]acetate
• PubChem CID: 139773746
• Molecular Formula: C29H28N6O4S
• Molecular Weight: 556.65 g/mol
• Exact Mass: 556.19
• IUPAC Name: ethyl 2-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-[2-[(4-methoxyphenyl)methyl]tetrazole-5-carbonyl]anilino]acetate
• SMILES: CCOC(=O)CN(C(=O)c1nnn(Cc2ccc(OC)cc2)n1)c1cccc(C#Cc2nc(C3CCC3)cs2)c1
• InChI: InChI=1S/C29H28N6O4S/c1-3-39-27(36)18-34(29(37)28-31-33-35(32-28)17-21-10-13-24(38-2)14-11-21)23-9-4-6-20(16-23)12-15-26-30-25(19-40-26)22-7-5-8-22/h4,6,9-11,13-14,16,19,22H,3,5,7-8,17-18H2,1-2H3
• InChIKey: RBVNTRADPIRCNP-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 112.33 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.65
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-[2-[(4-methoxyphenyl)methyl]tetrazole-5-carbonyl]anilino]acetate?

The IUPAC name of ethyl 2-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-[2-[(4-methoxyphenyl)methyl]tetrazole-5-carbonyl]anilino]acetate (CID 139773746) is ethyl 2-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-[2-[(4-methoxyphenyl)methyl]tetrazole-5-carbonyl]anilino]acetate.

What is the SMILES notation for ethyl 2-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-[2-[(4-methoxyphenyl)methyl]tetrazole-5-carbonyl]anilino]acetate?

The canonical SMILES for ethyl 2-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-[2-[(4-methoxyphenyl)methyl]tetrazole-5-carbonyl]anilino]acetate is CCOC(=O)CN(C(=O)c1nnn(Cc2ccc(OC)cc2)n1)c1cccc(C#Cc2nc(C3CCC3)cs2)c1.

What is the InChIKey of ethyl 2-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-[2-[(4-methoxyphenyl)methyl]tetrazole-5-carbonyl]anilino]acetate?

The InChIKey is RBVNTRADPIRCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O4S/c1-3-39-27(36)18-34(29(37)28-31-33-35(32-28)17-21-10-13-24(38-2)14-11-21)23-9-4-6-20(16-23)12-15-26-30-25(19-40-26)22-7-5-8-22/h4,6,9-11,13-14,16,19,22H,3,5,7-8,17-18H2,1-2H3.

What are the key properties of ethyl 2-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-[2-[(4-methoxyphenyl)methyl]tetrazole-5-carbonyl]anilino]acetate?

ethyl 2-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-[2-[(4-methoxyphenyl)methyl]tetrazole-5-carbonyl]anilino]acetate has a molecular weight of 556.65 g/mol, XLogP of 4.06, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-[2-[(4-methoxyphenyl)methyl]tetrazole-5-carbonyl]anilino]acetate is sourced from PubChem (CID 139773746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).