methyl 4-[3-[(4-chloro-3-methylphenoxy)methyl]-4-methoxyphenyl]-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate

C25H21ClN4O4S — CID 19582406

About methyl 4-[3-[(4-chloro-3-methylphenoxy)methyl]-4-methoxyphenyl]-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate

methyl 4-[3-[(4-chloro-3-methylphenoxy)methyl]-4-methoxyphenyl]-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate (PubChem CID 19582406) has the molecular formula C25H21ClN4O4S and a molecular weight of 508.99 g/mol. Its IUPAC name is methyl 4-[3-[(4-chloro-3-methylphenoxy)methyl]-4-methoxyphenyl]-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[3-[(4-chloro-3-methylphenoxy)methyl]-4-methoxyphenyl]-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
• PubChem CID: 19582406
• Molecular Formula: C25H21ClN4O4S
• Molecular Weight: 508.99 g/mol
• Exact Mass: 508.10
• IUPAC Name: methyl 4-[3-[(4-chloro-3-methylphenoxy)methyl]-4-methoxyphenyl]-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
• SMILES: COC(=O)c1sc2ncn3nc(-c4ccc(OC)c(COc5ccc(Cl)c(C)c5)c4)nc3c2c1C
• InChI: InChI=1S/C25H21ClN4O4S/c1-13-9-17(6-7-18(13)26)34-11-16-10-15(5-8-19(16)32-3)22-28-23-20-14(2)21(25(31)33-4)35-24(20)27-12-30(23)29-22/h5-10,12H,11H2,1-4H3
• InChIKey: BXQMDQGCQWAGBW-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 87.84 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.99
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(4-chloro-3-methylphenoxy)methyl]-4-methoxyphenyl]-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate?

The IUPAC name of methyl 4-[3-[(4-chloro-3-methylphenoxy)methyl]-4-methoxyphenyl]-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate (CID 19582406) is methyl 4-[3-[(4-chloro-3-methylphenoxy)methyl]-4-methoxyphenyl]-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate.

What is the SMILES notation for methyl 4-[3-[(4-chloro-3-methylphenoxy)methyl]-4-methoxyphenyl]-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate?

The canonical SMILES for methyl 4-[3-[(4-chloro-3-methylphenoxy)methyl]-4-methoxyphenyl]-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate is COC(=O)c1sc2ncn3nc(-c4ccc(OC)c(COc5ccc(Cl)c(C)c5)c4)nc3c2c1C.

What is the InChIKey of methyl 4-[3-[(4-chloro-3-methylphenoxy)methyl]-4-methoxyphenyl]-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate?

The InChIKey is BXQMDQGCQWAGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O4S/c1-13-9-17(6-7-18(13)26)34-11-16-10-15(5-8-19(16)32-3)22-28-23-20-14(2)21(25(31)33-4)35-24(20)27-12-30(23)29-22/h5-10,12H,11H2,1-4H3.

What are the key properties of methyl 4-[3-[(4-chloro-3-methylphenoxy)methyl]-4-methoxyphenyl]-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate?

methyl 4-[3-[(4-chloro-3-methylphenoxy)methyl]-4-methoxyphenyl]-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate has a molecular weight of 508.99 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-[(4-chloro-3-methylphenoxy)methyl]-4-methoxyphenyl]-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate is sourced from PubChem (CID 19582406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).