N-[4-(3-chloro-4-ethoxyphenyl)-1,3-thiazol-2-yl]-2-[9-(1,3-dimethyl-2,6-dioxo-3H-chrysen-1-yl)-8H-purin-7-yl]acetamide

C38H31ClN6O4S — CID 174618574

About N-[4-(3-chloro-4-ethoxyphenyl)-1,3-thiazol-2-yl]-2-[9-(1,3-dimethyl-2,6-dioxo-3H-chrysen-1-yl)-8H-purin-7-yl]acetamide

N-[4-(3-chloro-4-ethoxyphenyl)-1,3-thiazol-2-yl]-2-[9-(1,3-dimethyl-2,6-dioxo-3H-chrysen-1-yl)-8H-purin-7-yl]acetamide (PubChem CID 174618574) has the molecular formula C38H31ClN6O4S and a molecular weight of 703.22 g/mol. Its IUPAC name is N-[4-(3-chloro-4-ethoxyphenyl)-1,3-thiazol-2-yl]-2-[9-(1,3-dimethyl-2,6-dioxo-3H-chrysen-1-yl)-8H-purin-7-yl]acetamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-ethoxyphenyl)-1,3-thiazol-2-yl]-2-[9-(1,3-dimethyl-2,6-dioxo-3H-chrysen-1-yl)-8H-purin-7-yl]acetamide
• PubChem CID: 174618574
• Molecular Formula: C38H31ClN6O4S
• Molecular Weight: 703.22 g/mol
• Exact Mass: 702.18
• IUPAC Name: N-[4-(3-chloro-4-ethoxyphenyl)-1,3-thiazol-2-yl]-2-[9-(1,3-dimethyl-2,6-dioxo-3H-chrysen-1-yl)-8H-purin-7-yl]acetamide
• SMILES: CCOc1ccc(-c2csc(NC(=O)CN3CN(C4(C)C(=O)C(C)C=c5c4ccc4c5=CC(=O)c5ccccc5-4)c4ncncc43)n2)cc1Cl
• InChI: InChI=1S/C38H31ClN6O4S/c1-4-49-33-12-9-22(14-29(33)39)30-18-50-37(42-30)43-34(47)17-44-20-45(36-31(44)16-40-19-41-36)38(3)28-11-10-24-23-7-5-6-8-25(23)32(46)15-26(24)27(28)13-21(2)35(38)48/h5-16,18-19,21H,4,17,20H2,1-3H3,(H,42,43,47)
• InChIKey: MYHYEBNLBZZWCB-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 117.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.22
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-ethoxyphenyl)-1,3-thiazol-2-yl]-2-[9-(1,3-dimethyl-2,6-dioxo-3H-chrysen-1-yl)-8H-purin-7-yl]acetamide?

The IUPAC name of N-[4-(3-chloro-4-ethoxyphenyl)-1,3-thiazol-2-yl]-2-[9-(1,3-dimethyl-2,6-dioxo-3H-chrysen-1-yl)-8H-purin-7-yl]acetamide (CID 174618574) is N-[4-(3-chloro-4-ethoxyphenyl)-1,3-thiazol-2-yl]-2-[9-(1,3-dimethyl-2,6-dioxo-3H-chrysen-1-yl)-8H-purin-7-yl]acetamide.

What is the SMILES notation for N-[4-(3-chloro-4-ethoxyphenyl)-1,3-thiazol-2-yl]-2-[9-(1,3-dimethyl-2,6-dioxo-3H-chrysen-1-yl)-8H-purin-7-yl]acetamide?

The canonical SMILES for N-[4-(3-chloro-4-ethoxyphenyl)-1,3-thiazol-2-yl]-2-[9-(1,3-dimethyl-2,6-dioxo-3H-chrysen-1-yl)-8H-purin-7-yl]acetamide is CCOc1ccc(-c2csc(NC(=O)CN3CN(C4(C)C(=O)C(C)C=c5c4ccc4c5=CC(=O)c5ccccc5-4)c4ncncc43)n2)cc1Cl.

What is the InChIKey of N-[4-(3-chloro-4-ethoxyphenyl)-1,3-thiazol-2-yl]-2-[9-(1,3-dimethyl-2,6-dioxo-3H-chrysen-1-yl)-8H-purin-7-yl]acetamide?

The InChIKey is MYHYEBNLBZZWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31ClN6O4S/c1-4-49-33-12-9-22(14-29(33)39)30-18-50-37(42-30)43-34(47)17-44-20-45(36-31(44)16-40-19-41-36)38(3)28-11-10-24-23-7-5-6-8-25(23)32(46)15-26(24)27(28)13-21(2)35(38)48/h5-16,18-19,21H,4,17,20H2,1-3H3,(H,42,43,47).

What are the key properties of N-[4-(3-chloro-4-ethoxyphenyl)-1,3-thiazol-2-yl]-2-[9-(1,3-dimethyl-2,6-dioxo-3H-chrysen-1-yl)-8H-purin-7-yl]acetamide?

N-[4-(3-chloro-4-ethoxyphenyl)-1,3-thiazol-2-yl]-2-[9-(1,3-dimethyl-2,6-dioxo-3H-chrysen-1-yl)-8H-purin-7-yl]acetamide has a molecular weight of 703.22 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chloro-4-ethoxyphenyl)-1,3-thiazol-2-yl]-2-[9-(1,3-dimethyl-2,6-dioxo-3H-chrysen-1-yl)-8H-purin-7-yl]acetamide is sourced from PubChem (CID 174618574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).