tert-butyl 2-[[4-[4-(1-benzothiophen-3-ylcarbamoyloxy)phenyl]phenyl]sulfonylamino]-3-methylbutanoate

C30H32N2O6S2 — CID 67110442

IUPACtert-butyl 2-[[4-[4-(1-benzothiophen-3-ylcarbamoyloxy)phenyl]phenyl]sulfonylamino]-3-methylbutanoate
SMILESCC(C)C(NS(=O)(=O)c1ccc(-c2ccc(OC(=O)Nc3csc4ccccc34)cc2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C30H32N2O6S2/c1-19(2)27(28(33)38-30(3,4)5)32-40(35,36)23-16-12-21(13-17-23)20-10-14-22(15-11-20)37-29(34)31-25-18-39-26-9-7-6-8-24(25)26/h6-19,27,32H,1-5H3,(H,31,34)
InChIKeyCVTXNVJLBSGASQ-UHFFFAOYSA-N
MW580.73 g/mol
LogP6.82
Rot. Bonds8

About tert-butyl 2-[[4-[4-(1-benzothiophen-3-ylcarbamoyloxy)phenyl]phenyl]sulfonylamino]-3-methylbutanoate

tert-butyl 2-[[4-[4-(1-benzothiophen-3-ylcarbamoyloxy)phenyl]phenyl]sulfonylamino]-3-methylbutanoate (PubChem CID 67110442) has the molecular formula C30H32N2O6S2 and a molecular weight of 580.73 g/mol. Its IUPAC name is tert-butyl 2-[[4-[4-(1-benzothiophen-3-ylcarbamoyloxy)phenyl]phenyl]sulfonylamino]-3-methylbutanoate.

Molecular Properties

Compound Nametert-butyl 2-[[4-[4-(1-benzothiophen-3-ylcarbamoyloxy)phenyl]phenyl]sulfonylamino]-3-methylbutanoate
PubChem CID67110442
Molecular FormulaC30H32N2O6S2
Molecular Weight580.73 g/mol
Exact Mass580.17
IUPAC Nametert-butyl 2-[[4-[4-(1-benzothiophen-3-ylcarbamoyloxy)phenyl]phenyl]sulfonylamino]-3-methylbutanoate
SMILESCC(C)C(NS(=O)(=O)c1ccc(-c2ccc(OC(=O)Nc3csc4ccccc34)cc2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C30H32N2O6S2/c1-19(2)27(28(33)38-30(3,4)5)32-40(35,36)23-16-12-21(13-17-23)20-10-14-22(15-11-20)37-29(34)31-25-18-39-26-9-7-6-8-24(25)26/h6-19,27,32H,1-5H3,(H,31,34)
InChIKeyCVTXNVJLBSGASQ-UHFFFAOYSA-N
XLogP6.82
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.73
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[[4-[4-(1-benzothiophen-3-ylcarbamoyloxy)phenyl]phenyl]sulfonylamino]-3-methylbutanoate with MolForge

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Related Compounds

tert-butyl (2S)-2-[[4-(4-aminophenyl)phenyl]sulfonylamino]-3-methylbutanoate
CID 10525284
tert-butyl 2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-3-methylbutanoate
CID 70212133
tert-butyl N-(1-benzothiophen-3-yl)carbamate
CID 13182768
tert-butyl (2R)-2-[(4-aminophenyl)sulfonylamino]-3-methylbutanoate
CID 10496531
tert-butyl 3-methyl-2-[[4-(4-quinolin-2-yloxyphenyl)phenyl]sulfonylamino]butanoate
CID 67110179
tert-butyl 2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 54389295
tert-butyl 3-methyl-2-[[4-[4-(quinolin-2-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoate
CID 67110207
[2,6-dimethyl-4-[4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]sulfamoyl]phenyl]phenyl] 3-methyl-1-benzofuran-2-carboxylate
CID 68713904
methyl 3-methyl-2-[(4-phenylphenyl)sulfonylamino]butanoate
CID 3854139
tert-butyl (2S)-2-[(4-cyanophenyl)sulfonylamino]-3-methylbutanoate
CID 59460580
2-[[4-[4-[(4-fluorophenyl)carbamoyloxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 67110815
tert-butyl (2R)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanoate
CID 81003022

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[4-(1-benzothiophen-3-ylcarbamoyloxy)phenyl]phenyl]sulfonylamino]-3-methylbutanoate?
The IUPAC name of tert-butyl 2-[[4-[4-(1-benzothiophen-3-ylcarbamoyloxy)phenyl]phenyl]sulfonylamino]-3-methylbutanoate (CID 67110442) is tert-butyl 2-[[4-[4-(1-benzothiophen-3-ylcarbamoyloxy)phenyl]phenyl]sulfonylamino]-3-methylbutanoate.
What is the SMILES notation for tert-butyl 2-[[4-[4-(1-benzothiophen-3-ylcarbamoyloxy)phenyl]phenyl]sulfonylamino]-3-methylbutanoate?
The canonical SMILES for tert-butyl 2-[[4-[4-(1-benzothiophen-3-ylcarbamoyloxy)phenyl]phenyl]sulfonylamino]-3-methylbutanoate is CC(C)C(NS(=O)(=O)c1ccc(-c2ccc(OC(=O)Nc3csc4ccccc34)cc2)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[4-[4-(1-benzothiophen-3-ylcarbamoyloxy)phenyl]phenyl]sulfonylamino]-3-methylbutanoate?
The InChIKey is CVTXNVJLBSGASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O6S2/c1-19(2)27(28(33)38-30(3,4)5)32-40(35,36)23-16-12-21(13-17-23)20-10-14-22(15-11-20)37-29(34)31-25-18-39-26-9-7-6-8-24(25)26/h6-19,27,32H,1-5H3,(H,31,34).
What are the key properties of tert-butyl 2-[[4-[4-(1-benzothiophen-3-ylcarbamoyloxy)phenyl]phenyl]sulfonylamino]-3-methylbutanoate?
tert-butyl 2-[[4-[4-(1-benzothiophen-3-ylcarbamoyloxy)phenyl]phenyl]sulfonylamino]-3-methylbutanoate has a molecular weight of 580.73 g/mol, XLogP of 6.82, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-[4-(1-benzothiophen-3-ylcarbamoyloxy)phenyl]phenyl]sulfonylamino]-3-methylbutanoate is sourced from PubChem (CID 67110442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).