[5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1-benzothiophen-2-yl] N-prop-2-enylcarbamate

C28H28N2O4S2 — CID 68864484

IUPAC[5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1-benzothiophen-2-yl] N-prop-2-enylcarbamate
SMILESC=CCNC(=O)Oc1sc2ccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2c1-c1ccccc1
InChIInChI=1S/C28H28N2O4S2/c1-5-17-29-27(31)34-26-25(19-9-7-6-8-10-19)23-18-21(13-16-24(23)35-26)30-36(32,33)22-14-11-20(12-15-22)28(2,3)4/h5-16,18,30H,1,17H2,2-4H3,(H,29,31)
InChIKeyKRVBOSVPLBVLSH-UHFFFAOYSA-N
MW520.68 g/mol
LogP6.94
Rot. Bonds7

About [5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1-benzothiophen-2-yl] N-prop-2-enylcarbamate

[5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1-benzothiophen-2-yl] N-prop-2-enylcarbamate (PubChem CID 68864484) has the molecular formula C28H28N2O4S2 and a molecular weight of 520.68 g/mol. Its IUPAC name is [5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1-benzothiophen-2-yl] N-prop-2-enylcarbamate.

Molecular Properties

Compound Name[5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1-benzothiophen-2-yl] N-prop-2-enylcarbamate
PubChem CID68864484
Molecular FormulaC28H28N2O4S2
Molecular Weight520.68 g/mol
Exact Mass520.15
IUPAC Name[5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1-benzothiophen-2-yl] N-prop-2-enylcarbamate
SMILESC=CCNC(=O)Oc1sc2ccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2c1-c1ccccc1
InChIInChI=1S/C28H28N2O4S2/c1-5-17-29-27(31)34-26-25(19-9-7-6-8-10-19)23-18-21(13-16-24(23)35-26)30-36(32,33)22-14-11-20(12-15-22)28(2,3)4/h5-16,18,30H,1,17H2,2-4H3,(H,29,31)
InChIKeyKRVBOSVPLBVLSH-UHFFFAOYSA-N
XLogP6.94
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.68
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

but-1-ene;4-tert-butyl-N-(2-formyl-3-phenyl-1-benzothiophen-5-yl)benzenesulfonamide;molecular hydrogen
CID 143364036
[5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indol-2-yl] N-benzylcarbamate
CID 68848009
5-[(4-tert-butylphenyl)sulfonylamino]-N-cyclopentyl-3-phenyl-1-benzothiophene-2-carboxamide
CID 58770293
[5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indol-2-yl] N-(2-hydroxypropyl)carbamate
CID 68849507
5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1-benzothiophene-2-carboxylic acid;5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-N-pyridin-4-yl-1-benzothiophene-2-carboxamide
CID 158587790
[5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indol-2-yl] hydrogen carbonate
CID 68849323
[5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indol-2-yl] N-(4-hydroxyphenyl)carbamate
CID 68850374
[5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indol-2-yl] N-(4-carbamoylphenyl)carbamate
CID 68849422
[5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indol-2-yl] N-[4-(dimethylamino)phenyl]carbamate
CID 68848710
4-tert-butyl-N-[4-(prop-2-enylamino)phenyl]benzenesulfonamide
CID 112980197
[5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indol-2-yl] N-(4-cyanophenyl)carbamate
CID 68849911
[5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indol-2-yl] N-(6-methyl-2-pyridinyl)carbamate
CID 68847536

Frequently Asked Questions

What is the IUPAC name of [5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1-benzothiophen-2-yl] N-prop-2-enylcarbamate?
The IUPAC name of [5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1-benzothiophen-2-yl] N-prop-2-enylcarbamate (CID 68864484) is [5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1-benzothiophen-2-yl] N-prop-2-enylcarbamate.
What is the SMILES notation for [5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1-benzothiophen-2-yl] N-prop-2-enylcarbamate?
The canonical SMILES for [5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1-benzothiophen-2-yl] N-prop-2-enylcarbamate is C=CCNC(=O)Oc1sc2ccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2c1-c1ccccc1.
What is the InChIKey of [5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1-benzothiophen-2-yl] N-prop-2-enylcarbamate?
The InChIKey is KRVBOSVPLBVLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O4S2/c1-5-17-29-27(31)34-26-25(19-9-7-6-8-10-19)23-18-21(13-16-24(23)35-26)30-36(32,33)22-14-11-20(12-15-22)28(2,3)4/h5-16,18,30H,1,17H2,2-4H3,(H,29,31).
What are the key properties of [5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1-benzothiophen-2-yl] N-prop-2-enylcarbamate?
[5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1-benzothiophen-2-yl] N-prop-2-enylcarbamate has a molecular weight of 520.68 g/mol, XLogP of 6.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1-benzothiophen-2-yl] N-prop-2-enylcarbamate is sourced from PubChem (CID 68864484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).