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

C25H29N3O5S3 — CID 87900256

IUPACtert-butyl N-[(E)-[4-[3-(2-amino-4-methoxy-6-methylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophen-2-yl]iminomethyl]carbamate
SMILESCOc1cc(C)c(-c2cccc(S(=O)(=O)c3cc(/N=C/NC(=O)OC(C)(C)C)sc3SC)c2)c(N)c1
InChIInChI=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)
InChIKeyDTYWJDFLNXUVRE-UHFFFAOYSA-N
MW547.72 g/mol
LogP6.05
Rot. Bonds7

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 Nametert-butyl N-[(E)-[4-[3-(2-amino-4-methoxy-6-methylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophen-2-yl]iminomethyl]carbamate
PubChem CID87900256
Molecular FormulaC25H29N3O5S3
Molecular Weight547.72 g/mol
Exact Mass547.13
IUPAC Nametert-butyl N-[(E)-[4-[3-(2-amino-4-methoxy-6-methylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophen-2-yl]iminomethyl]carbamate
SMILESCOc1cc(C)c(-c2cccc(S(=O)(=O)c3cc(/N=C/NC(=O)OC(C)(C)C)sc3SC)c2)c(N)c1
InChIInChI=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)
InChIKeyDTYWJDFLNXUVRE-UHFFFAOYSA-N
XLogP6.05
TPSA120.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.72
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).