N-(3-methoxyphenyl)-2-[[7-oxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide

C21H21N5O4S2 — CID 93072040

About N-(3-methoxyphenyl)-2-[[7-oxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide

N-(3-methoxyphenyl)-2-[[7-oxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide (PubChem CID 93072040) has the molecular formula C21H21N5O4S2 and a molecular weight of 471.56 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-2-[[7-oxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(3-methoxyphenyl)-2-[[7-oxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide
• PubChem CID: 93072040
• Molecular Formula: C21H21N5O4S2
• Molecular Weight: 471.56 g/mol
• Exact Mass: 471.10
• IUPAC Name: N-(3-methoxyphenyl)-2-[[7-oxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide
• SMILES: COc1cccc(NC(=O)CSc2nnc3n(C[C@H]4CCCO4)c(=O)c4sccc4n23)c1
• InChI: InChI=1S/C21H21N5O4S2/c1-29-14-5-2-4-13(10-14)22-17(27)12-32-21-24-23-20-25(11-15-6-3-8-30-15)19(28)18-16(26(20)21)7-9-31-18/h2,4-5,7,9-10,15H,3,6,8,11-12H2,1H3,(H,22,27)/t15-/m1/s1
• InChIKey: DOMMLRHPOKMWGN-OAHLLOKOSA-N
• XLogP: 3.02
• TPSA: 99.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.56
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-2-[[7-oxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide?

The IUPAC name of N-(3-methoxyphenyl)-2-[[7-oxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide (CID 93072040) is N-(3-methoxyphenyl)-2-[[7-oxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(3-methoxyphenyl)-2-[[7-oxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide?

The canonical SMILES for N-(3-methoxyphenyl)-2-[[7-oxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide is COc1cccc(NC(=O)CSc2nnc3n(C[C@H]4CCCO4)c(=O)c4sccc4n23)c1.

What is the InChIKey of N-(3-methoxyphenyl)-2-[[7-oxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide?

The InChIKey is DOMMLRHPOKMWGN-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H21N5O4S2/c1-29-14-5-2-4-13(10-14)22-17(27)12-32-21-24-23-20-25(11-15-6-3-8-30-15)19(28)18-16(26(20)21)7-9-31-18/h2,4-5,7,9-10,15H,3,6,8,11-12H2,1H3,(H,22,27)/t15-/m1/s1.

What are the key properties of N-(3-methoxyphenyl)-2-[[7-oxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide?

N-(3-methoxyphenyl)-2-[[7-oxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide has a molecular weight of 471.56 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-methoxyphenyl)-2-[[7-oxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide is sourced from PubChem (CID 93072040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).