tert-butyl N-[(E)-[4-[3-(2-amino-4-methoxy-6-methylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophen-2-yl]iminomethyl]carbamate

C25H29N3O5S3 — CID 87900256

About tert-butyl N-[(E)-[4-[3-(2-amino-4-methoxy-6-methylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophen-2-yl]iminomethyl]carbamate

tert-butyl N-[(E)-[4-[3-(2-amino-4-methoxy-6-methylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophen-2-yl]iminomethyl]carbamate (PubChem CID 87900256) has the molecular formula C25H29N3O5S3 and a molecular weight of 547.72 g/mol. Its IUPAC name is tert-butyl N-[(E)-[4-[3-(2-amino-4-methoxy-6-methylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophen-2-yl]iminomethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(E)-[4-[3-(2-amino-4-methoxy-6-methylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophen-2-yl]iminomethyl]carbamate
• PubChem CID: 87900256
• Molecular Formula: C25H29N3O5S3
• Molecular Weight: 547.72 g/mol
• Exact Mass: 547.13
• IUPAC Name: tert-butyl N-[(E)-[4-[3-(2-amino-4-methoxy-6-methylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophen-2-yl]iminomethyl]carbamate
• SMILES: COc1cc(C)c(-c2cccc(S(=O)(=O)c3cc(/N=C/NC(=O)OC(C)(C)C)sc3SC)c2)c(N)c1
• InChI: InChI=1S/C25H29N3O5S3/c1-15-10-17(32-5)12-19(26)22(15)16-8-7-9-18(11-16)36(30,31)20-13-21(35-23(20)34-6)27-14-28-24(29)33-25(2,3)4/h7-14H,26H2,1-6H3,(H,27,28,29)
• InChIKey: DTYWJDFLNXUVRE-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 120.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.72
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-[4-[3-(2-amino-4-methoxy-6-methylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophen-2-yl]iminomethyl]carbamate?

The IUPAC name of tert-butyl N-[(E)-[4-[3-(2-amino-4-methoxy-6-methylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophen-2-yl]iminomethyl]carbamate (CID 87900256) is tert-butyl N-[(E)-[4-[3-(2-amino-4-methoxy-6-methylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophen-2-yl]iminomethyl]carbamate.

What is the SMILES notation for tert-butyl N-[(E)-[4-[3-(2-amino-4-methoxy-6-methylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophen-2-yl]iminomethyl]carbamate?

The canonical SMILES for tert-butyl N-[(E)-[4-[3-(2-amino-4-methoxy-6-methylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophen-2-yl]iminomethyl]carbamate is COc1cc(C)c(-c2cccc(S(=O)(=O)c3cc(/N=C/NC(=O)OC(C)(C)C)sc3SC)c2)c(N)c1.

What is the InChIKey of tert-butyl N-[(E)-[4-[3-(2-amino-4-methoxy-6-methylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophen-2-yl]iminomethyl]carbamate?

The InChIKey is DTYWJDFLNXUVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5S3/c1-15-10-17(32-5)12-19(26)22(15)16-8-7-9-18(11-16)36(30,31)20-13-21(35-23(20)34-6)27-14-28-24(29)33-25(2,3)4/h7-14H,26H2,1-6H3,(H,27,28,29).

What are the key properties of tert-butyl N-[(E)-[4-[3-(2-amino-4-methoxy-6-methylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophen-2-yl]iminomethyl]carbamate?

tert-butyl N-[(E)-[4-[3-(2-amino-4-methoxy-6-methylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophen-2-yl]iminomethyl]carbamate has a molecular weight of 547.72 g/mol, XLogP of 6.05, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(E)-[4-[3-(2-amino-4-methoxy-6-methylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophen-2-yl]iminomethyl]carbamate is sourced from PubChem (CID 87900256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).