tert-butyl N-[4-[3-[2-(hydroxymethyl)-6-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophen-2-yl]-N-methanimidoylcarbamate

C25H28N2O5S3 — CID 142671027

IUPACtert-butyl N-[4-[3-[2-(hydroxymethyl)-6-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophen-2-yl]-N-methanimidoylcarbamate
SMILES[H]/N=C/N(C(=O)OC(C)(C)C)c1cc(S(=O)(=O)c2cccc(-c3c(C)cccc3CO)c2)c(SC)s1
InChIInChI=1S/C25H28N2O5S3/c1-16-8-6-10-18(14-28)22(16)17-9-7-11-19(12-17)35(30,31)20-13-21(34-23(20)33-5)27(15-26)24(29)32-25(2,3)4/h6-13,15,26,28H,14H2,1-5H3/b26-15+
InChIKeyGIOUCNMIWLOWEZ-CVKSISIWSA-N
MW532.71 g/mol
LogP6.12
Rot. Bonds7

About tert-butyl N-[4-[3-[2-(hydroxymethyl)-6-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophen-2-yl]-N-methanimidoylcarbamate

tert-butyl N-[4-[3-[2-(hydroxymethyl)-6-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophen-2-yl]-N-methanimidoylcarbamate (PubChem CID 142671027) has the molecular formula C25H28N2O5S3 and a molecular weight of 532.71 g/mol. Its IUPAC name is tert-butyl N-[4-[3-[2-(hydroxymethyl)-6-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophen-2-yl]-N-methanimidoylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[3-[2-(hydroxymethyl)-6-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophen-2-yl]-N-methanimidoylcarbamate
PubChem CID142671027
Molecular FormulaC25H28N2O5S3
Molecular Weight532.71 g/mol
Exact Mass532.12
IUPAC Nametert-butyl N-[4-[3-[2-(hydroxymethyl)-6-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophen-2-yl]-N-methanimidoylcarbamate
SMILES[H]/N=C/N(C(=O)OC(C)(C)C)c1cc(S(=O)(=O)c2cccc(-c3c(C)cccc3CO)c2)c(SC)s1
InChIInChI=1S/C25H28N2O5S3/c1-16-8-6-10-18(14-28)22(16)17-9-7-11-19(12-17)35(30,31)20-13-21(34-23(20)33-5)27(15-26)24(29)32-25(2,3)4/h6-13,15,26,28H,14H2,1-5H3/b26-15+
InChIKeyGIOUCNMIWLOWEZ-CVKSISIWSA-N
XLogP6.12
TPSA107.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.71
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

11-amino-N-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-3-methylphenyl]undecanamide;methane
CID 161372647
tert-butyl N-[(E)-[4-[3-(2-amino-4-methoxy-6-methylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophen-2-yl]iminomethyl]carbamate
CID 87900256
[4-[3-[2-(2-aminoethylcarbamoylamino)-6-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidoyl]carbamic acid
CID 152773149
tert-butyl N-[(E)-[4-[3-(4-amino-2-methylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophen-2-yl]iminomethyl]carbamate
CID 87900359
4-[3-(2,5-dimethylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;ethane
CID 142985661
tert-butyl N-[[4-[3-[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophen-2-yl]methylideneamino]carbamate
CID 87900315
(2S)-2-amino-6-[[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-3-methylphenyl]carbamoylamino]hexanoic acid
CID 58700465
[4-[3-[2-(2-anilinoethylcarbamoylamino)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-6-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidoyl]carbamic acid
CID 172768561
tert-butyl N-[4-[N-(3-aminophenyl)sulfonyl-S-[3-(2,4,6-trimethylphenyl)phenyl]sulfonimidoyl]-5-methylsulfanylthiophene-2-carboximidoyl]carbamate
CID 157201041
tert-butyl N-[[4-(3-bromophenyl)sulfonyl-5-methylsulfanylthiophen-2-yl]iminomethyl]carbamate
CID 68955268
2-[[3-[(6-ethoxy-6-oxohexyl)carbamoylamino]-5-methyl-4-[3-[5-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonylphenyl]phenyl]carbamoyloxy]ethyl-dimethylsulfanium
CID 147495372
tert-butyl N-[amino-[5-methylsulfanyl-4-[3-[2-methyl-6-[4-(2-trityltetrazol-5-yl)butylcarbamoylamino]phenyl]phenyl]sulfonylthiophen-2-yl]methylidene]carbamate
CID 86590791

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[3-[2-(hydroxymethyl)-6-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophen-2-yl]-N-methanimidoylcarbamate?
The IUPAC name of tert-butyl N-[4-[3-[2-(hydroxymethyl)-6-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophen-2-yl]-N-methanimidoylcarbamate (CID 142671027) is tert-butyl N-[4-[3-[2-(hydroxymethyl)-6-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophen-2-yl]-N-methanimidoylcarbamate.
What is the SMILES notation for tert-butyl N-[4-[3-[2-(hydroxymethyl)-6-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophen-2-yl]-N-methanimidoylcarbamate?
The canonical SMILES for tert-butyl N-[4-[3-[2-(hydroxymethyl)-6-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophen-2-yl]-N-methanimidoylcarbamate is [H]/N=C/N(C(=O)OC(C)(C)C)c1cc(S(=O)(=O)c2cccc(-c3c(C)cccc3CO)c2)c(SC)s1.
What is the InChIKey of tert-butyl N-[4-[3-[2-(hydroxymethyl)-6-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophen-2-yl]-N-methanimidoylcarbamate?
The InChIKey is GIOUCNMIWLOWEZ-CVKSISIWSA-N. The full InChI is InChI=1S/C25H28N2O5S3/c1-16-8-6-10-18(14-28)22(16)17-9-7-11-19(12-17)35(30,31)20-13-21(34-23(20)33-5)27(15-26)24(29)32-25(2,3)4/h6-13,15,26,28H,14H2,1-5H3/b26-15+.
What are the key properties of tert-butyl N-[4-[3-[2-(hydroxymethyl)-6-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophen-2-yl]-N-methanimidoylcarbamate?
tert-butyl N-[4-[3-[2-(hydroxymethyl)-6-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophen-2-yl]-N-methanimidoylcarbamate has a molecular weight of 532.71 g/mol, XLogP of 6.12, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[3-[2-(hydroxymethyl)-6-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophen-2-yl]-N-methanimidoylcarbamate is sourced from PubChem (CID 142671027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).