2-(6-bromo-3-ethylsulfonyl-1-benzothiophen-2-yl)-5-cyclopropyl-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one;tert-butyl carbamate;tert-butyl N-[2-[5-cyclopropyl-3-methyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-ethylsulfonyl-1-benzothiophen-6-yl]carbamate

C52H55BrF6N8O10S4 — CID 157209513

IUPAC2-(6-bromo-3-ethylsulfonyl-1-benzothiophen-2-yl)-5-cyclopropyl-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one;tert-butyl carbamate;tert-butyl N-[2-[5-cyclopropyl-3-methyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-ethylsulfonyl-1-benzothiophen-6-yl]carbamate
SMILESCC(C)(C)OC(N)=O.CCS(=O)(=O)c1c(-c2nc3cc(C(F)(F)F)n(C4CC4)c(=O)c3n2C)sc2cc(Br)ccc12.CCS(=O)(=O)c1c(-c2nc3cc(C(F)(F)F)n(C4CC4)c(=O)c3n2C)sc2cc(NC(=O)OC(C)(C)C)ccc12
InChIInChI=1S/C26H27F3N4O5S2.C21H17BrF3N3O3S2.C5H11NO2/c1-6-40(36,37)21-15-10-7-13(30-24(35)38-25(2,3)4)11-17(15)39-20(21)22-31-16-12-18(26(27,28)29)33(14-8-9-14)23(34)19(16)32(22)5;1-3-33(30,31)18-12-7-4-10(22)8-14(12)32-17(18)19-26-13-9-15(21(23,24)25)28(11-5-6-11)20(29)16(13)27(19)2;1-5(2,3)8-4(6)7/h7,10-12,14H,6,8-9H2,1-5H3,(H,30,35);4,7-9,11H,3,5-6H2,1-2H3;1-3H3,(H2,6,7)
InChIKeyARSQWWAXXCLEFU-UHFFFAOYSA-N
MW1274.22 g/mol
LogP12.52
Rot. Bonds9

About 2-(6-bromo-3-ethylsulfonyl-1-benzothiophen-2-yl)-5-cyclopropyl-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one;tert-butyl carbamate;tert-butyl N-[2-[5-cyclopropyl-3-methyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-ethylsulfonyl-1-benzothiophen-6-yl]carbamate

2-(6-bromo-3-ethylsulfonyl-1-benzothiophen-2-yl)-5-cyclopropyl-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one;tert-butyl carbamate;tert-butyl N-[2-[5-cyclopropyl-3-methyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-ethylsulfonyl-1-benzothiophen-6-yl]carbamate (PubChem CID 157209513) has the molecular formula C52H55BrF6N8O10S4 and a molecular weight of 1274.22 g/mol. Its IUPAC name is 2-(6-bromo-3-ethylsulfonyl-1-benzothiophen-2-yl)-5-cyclopropyl-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one;tert-butyl carbamate;tert-butyl N-[2-[5-cyclopropyl-3-methyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-ethylsulfonyl-1-benzothiophen-6-yl]carbamate.

Molecular Properties

Compound Name2-(6-bromo-3-ethylsulfonyl-1-benzothiophen-2-yl)-5-cyclopropyl-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one;tert-butyl carbamate;tert-butyl N-[2-[5-cyclopropyl-3-methyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-ethylsulfonyl-1-benzothiophen-6-yl]carbamate
PubChem CID157209513
Molecular FormulaC52H55BrF6N8O10S4
Molecular Weight1274.22 g/mol
Exact Mass1272.20
IUPAC Name2-(6-bromo-3-ethylsulfonyl-1-benzothiophen-2-yl)-5-cyclopropyl-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one;tert-butyl carbamate;tert-butyl N-[2-[5-cyclopropyl-3-methyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-ethylsulfonyl-1-benzothiophen-6-yl]carbamate
SMILESCC(C)(C)OC(N)=O.CCS(=O)(=O)c1c(-c2nc3cc(C(F)(F)F)n(C4CC4)c(=O)c3n2C)sc2cc(Br)ccc12.CCS(=O)(=O)c1c(-c2nc3cc(C(F)(F)F)n(C4CC4)c(=O)c3n2C)sc2cc(NC(=O)OC(C)(C)C)ccc12
InChIInChI=1S/C26H27F3N4O5S2.C21H17BrF3N3O3S2.C5H11NO2/c1-6-40(36,37)21-15-10-7-13(30-24(35)38-25(2,3)4)11-17(15)39-20(21)22-31-16-12-18(26(27,28)29)33(14-8-9-14)23(34)19(16)32(22)5;1-3-33(30,31)18-12-7-4-10(22)8-14(12)32-17(18)19-26-13-9-15(21(23,24)25)28(11-5-6-11)20(29)16(13)27(19)2;1-5(2,3)8-4(6)7/h7,10-12,14H,6,8-9H2,1-5H3,(H,30,35);4,7-9,11H,3,5-6H2,1-2H3;1-3H3,(H2,6,7)
InChIKeyARSQWWAXXCLEFU-UHFFFAOYSA-N
XLogP12.52
TPSA238.57 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds9
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001274.22
LogP ≤ 512.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Analyze 2-(6-bromo-3-ethylsulfonyl-1-benzothiophen-2-yl)-5-cyclopropyl-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one;tert-butyl carbamate;tert-butyl N-[2-[5-cyclopropyl-3-methyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-ethylsulfonyl-1-benzothiophen-6-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[6-[5-ethyl-3-methyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-methyl-2-pyridinyl]carbamate;methane;oxaldehyde;propane
CID 145311445
(4E,8E)-2-[3-ethylsulfonyl-6-[3-(trifluoromethyl)pyrazol-1-yl]-1-benzothiophen-2-yl]-1-methyl-5-(trifluoromethyl)cycloocta[d]imidazole
CID 145150592
ethyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]indazol-2-yl]acetate
CID 118182502
tert-butyl N-[2-[(4-bromophenyl)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]carbamate
CID 145209166
6-[5-ethyl-3-methyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-ethylsulfonylpyridine-2-carboxylic acid
CID 135333610
tert-butyl 4-(7-bromo-2-methyl-4-oxoquinazolin-3-yl)piperidine-1-carboxylate
CID 156889220
tert-butyl N-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-2-pyridinyl]carbamate
CID 135283262
tert-butyl N-[4-amino-3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]carbamate
CID 114199993
tert-butyl N-(7-bromo-2-methylquinazolin-4-yl)carbamate
CID 164517252
tert-butyl N-[4-(1-cyclopropyltetrazol-5-yl)phenyl]carbamate
CID 65142786
tert-butyl N-[2-[(E)-2-[3-bromo-4-(methoxymethoxy)phenyl]ethenyl]-1,3-benzothiazol-6-yl]carbamate
CID 151100927
ethyl 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-chromen-2-yl]acetate
CID 10854265

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-3-ethylsulfonyl-1-benzothiophen-2-yl)-5-cyclopropyl-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one;tert-butyl carbamate;tert-butyl N-[2-[5-cyclopropyl-3-methyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-ethylsulfonyl-1-benzothiophen-6-yl]carbamate?
The IUPAC name of 2-(6-bromo-3-ethylsulfonyl-1-benzothiophen-2-yl)-5-cyclopropyl-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one;tert-butyl carbamate;tert-butyl N-[2-[5-cyclopropyl-3-methyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-ethylsulfonyl-1-benzothiophen-6-yl]carbamate (CID 157209513) is 2-(6-bromo-3-ethylsulfonyl-1-benzothiophen-2-yl)-5-cyclopropyl-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one;tert-butyl carbamate;tert-butyl N-[2-[5-cyclopropyl-3-methyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-ethylsulfonyl-1-benzothiophen-6-yl]carbamate.
What is the SMILES notation for 2-(6-bromo-3-ethylsulfonyl-1-benzothiophen-2-yl)-5-cyclopropyl-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one;tert-butyl carbamate;tert-butyl N-[2-[5-cyclopropyl-3-methyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-ethylsulfonyl-1-benzothiophen-6-yl]carbamate?
The canonical SMILES for 2-(6-bromo-3-ethylsulfonyl-1-benzothiophen-2-yl)-5-cyclopropyl-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one;tert-butyl carbamate;tert-butyl N-[2-[5-cyclopropyl-3-methyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-ethylsulfonyl-1-benzothiophen-6-yl]carbamate is CC(C)(C)OC(N)=O.CCS(=O)(=O)c1c(-c2nc3cc(C(F)(F)F)n(C4CC4)c(=O)c3n2C)sc2cc(Br)ccc12.CCS(=O)(=O)c1c(-c2nc3cc(C(F)(F)F)n(C4CC4)c(=O)c3n2C)sc2cc(NC(=O)OC(C)(C)C)ccc12.
What is the InChIKey of 2-(6-bromo-3-ethylsulfonyl-1-benzothiophen-2-yl)-5-cyclopropyl-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one;tert-butyl carbamate;tert-butyl N-[2-[5-cyclopropyl-3-methyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-ethylsulfonyl-1-benzothiophen-6-yl]carbamate?
The InChIKey is ARSQWWAXXCLEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O5S2.C21H17BrF3N3O3S2.C5H11NO2/c1-6-40(36,37)21-15-10-7-13(30-24(35)38-25(2,3)4)11-17(15)39-20(21)22-31-16-12-18(26(27,28)29)33(14-8-9-14)23(34)19(16)32(22)5;1-3-33(30,31)18-12-7-4-10(22)8-14(12)32-17(18)19-26-13-9-15(21(23,24)25)28(11-5-6-11)20(29)16(13)27(19)2;1-5(2,3)8-4(6)7/h7,10-12,14H,6,8-9H2,1-5H3,(H,30,35);4,7-9,11H,3,5-6H2,1-2H3;1-3H3,(H2,6,7).
What are the key properties of 2-(6-bromo-3-ethylsulfonyl-1-benzothiophen-2-yl)-5-cyclopropyl-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one;tert-butyl carbamate;tert-butyl N-[2-[5-cyclopropyl-3-methyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-ethylsulfonyl-1-benzothiophen-6-yl]carbamate?
2-(6-bromo-3-ethylsulfonyl-1-benzothiophen-2-yl)-5-cyclopropyl-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one;tert-butyl carbamate;tert-butyl N-[2-[5-cyclopropyl-3-methyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-ethylsulfonyl-1-benzothiophen-6-yl]carbamate has a molecular weight of 1274.22 g/mol, XLogP of 12.52, 9 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-3-ethylsulfonyl-1-benzothiophen-2-yl)-5-cyclopropyl-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one;tert-butyl carbamate;tert-butyl N-[2-[5-cyclopropyl-3-methyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-ethylsulfonyl-1-benzothiophen-6-yl]carbamate is sourced from PubChem (CID 157209513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).