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

C55H50N4O7S4 — CID 158587790

IUPAC5-[(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
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc3sc(C(=O)Nc4ccncc4)c(-c4ccccc4)c3c2)cc1.CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc3sc(C(=O)O)c(-c4ccccc4)c3c2)cc1
InChIInChI=1S/C30H27N3O3S2.C25H23NO4S2/c1-30(2,3)21-9-12-24(13-10-21)38(35,36)33-23-11-14-26-25(19-23)27(20-7-5-4-6-8-20)28(37-26)29(34)32-22-15-17-31-18-16-22;1-25(2,3)17-9-12-19(13-10-17)32(29,30)26-18-11-14-21-20(15-18)22(23(31-21)24(27)28)16-7-5-4-6-8-16/h4-19,33H,1-3H3,(H,31,32,34);4-15,26H,1-3H3,(H,27,28)
InChIKeyHUAURVFAKHJRLI-UHFFFAOYSA-N
MW1007.29 g/mol
LogP13.68
Rot. Bonds11

About 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

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 (PubChem CID 158587790) has the molecular formula C55H50N4O7S4 and a molecular weight of 1007.29 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID158587790
Molecular FormulaC55H50N4O7S4
Molecular Weight1007.29 g/mol
Exact Mass1006.26
IUPAC Name5-[(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
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc3sc(C(=O)Nc4ccncc4)c(-c4ccccc4)c3c2)cc1.CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc3sc(C(=O)O)c(-c4ccccc4)c3c2)cc1
InChIInChI=1S/C30H27N3O3S2.C25H23NO4S2/c1-30(2,3)21-9-12-24(13-10-21)38(35,36)33-23-11-14-26-25(19-23)27(20-7-5-4-6-8-20)28(37-26)29(34)32-22-15-17-31-18-16-22;1-25(2,3)17-9-12-19(13-10-17)32(29,30)26-18-11-14-21-20(15-18)22(23(31-21)24(27)28)16-7-5-4-6-8-16/h4-19,33H,1-3H3,(H,31,32,34);4-15,26H,1-3H3,(H,27,28)
InChIKeyHUAURVFAKHJRLI-UHFFFAOYSA-N
XLogP13.68
TPSA171.63 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001007.29
LogP ≤ 513.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

5-[(4-tert-butylphenyl)sulfonylamino]-N-cyclopentyl-3-phenyl-1-benzothiophene-2-carboxamide
CID 58770293
3-[(4-tert-butylphenyl)sulfonylamino]-N-pyridin-4-ylbenzamide
CID 47092083
[5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1-benzothiophen-2-yl] N-prop-2-enylcarbamate
CID 68864484
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-(4-methylphenyl)-1H-indol-2-yl] N-pyridin-4-ylcarbamate
CID 68852470
[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-pyridin-3-ylcarbamate
CID 68849123
[5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indol-2-yl] N-(4-hydroxyphenyl)carbamate
CID 68850374
5-[(4-tert-butylphenyl)sulfonylamino]-N-ethyl-3-phenyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 25215285
4-tert-butyl-N-(1H-indol-5-yl)benzenesulfonamide;5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indole-2-carboxylic acid
CID 159239888
[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc3sc(C(=O)Nc4ccncc4)c(-c4ccccc4)c3c2)cc1.CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc3sc(C(=O)O)c(-c4ccccc4)c3c2)cc1.
What is the InChIKey of 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?
The InChIKey is HUAURVFAKHJRLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O3S2.C25H23NO4S2/c1-30(2,3)21-9-12-24(13-10-21)38(35,36)33-23-11-14-26-25(19-23)27(20-7-5-4-6-8-20)28(37-26)29(34)32-22-15-17-31-18-16-22;1-25(2,3)17-9-12-19(13-10-17)32(29,30)26-18-11-14-21-20(15-18)22(23(31-21)24(27)28)16-7-5-4-6-8-16/h4-19,33H,1-3H3,(H,31,32,34);4-15,26H,1-3H3,(H,27,28).
What are the key properties of 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?
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 has a molecular weight of 1007.29 g/mol, XLogP of 13.68, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158587790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).