2-bromo-5,5-difluoro-4-(4-methylphenyl)sulfonylthieno[3,2-c]isoquinoline;2-iodo-4-(4-methoxyphenyl)sulfonyl-1,5-dihydropyrrolo[3,2-c]isoquinoline;(2-iodo-5H-thieno[3,2-c]isoquinolin-4-yl)-(4-methoxyphenyl)methanone

C55H41BrF2I2N4O7S4 — CID 162131153

IUPAC2-bromo-5,5-difluoro-4-(4-methylphenyl)sulfonylthieno[3,2-c]isoquinoline;2-iodo-4-(4-methoxyphenyl)sulfonyl-1,5-dihydropyrrolo[3,2-c]isoquinoline;(2-iodo-5H-thieno[3,2-c]isoquinolin-4-yl)-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2Cc3ccccc3-c3sc(I)cc32)cc1.COc1ccc(S(=O)(=O)N2Cc3ccccc3-c3[nH]c(I)cc32)cc1.Cc1ccc(S(=O)(=O)N2c3cc(Br)sc3-c3ccccc3C2(F)F)cc1
InChIInChI=1S/C19H14INO2S.C18H12BrF2NO2S2.C18H15IN2O3S/c1-23-14-8-6-12(7-9-14)19(22)21-11-13-4-2-3-5-15(13)18-16(21)10-17(20)24-18;1-11-6-8-12(9-7-11)26(23,24)22-15-10-16(19)25-17(15)13-4-2-3-5-14(13)18(22,20)21;1-24-13-6-8-14(9-7-13)25(22,23)21-11-12-4-2-3-5-15(12)18-16(21)10-17(19)20-18/h2-10H,11H2,1H3;2-10H,1H3;2-10,20H,11H2,1H3
InChIKeyZIRHYVRWZOIEBK-UHFFFAOYSA-N
MW1369.93 g/mol
LogP14.94
Rot. Bonds7

About 2-bromo-5,5-difluoro-4-(4-methylphenyl)sulfonylthieno[3,2-c]isoquinoline;2-iodo-4-(4-methoxyphenyl)sulfonyl-1,5-dihydropyrrolo[3,2-c]isoquinoline;(2-iodo-5H-thieno[3,2-c]isoquinolin-4-yl)-(4-methoxyphenyl)methanone

2-bromo-5,5-difluoro-4-(4-methylphenyl)sulfonylthieno[3,2-c]isoquinoline;2-iodo-4-(4-methoxyphenyl)sulfonyl-1,5-dihydropyrrolo[3,2-c]isoquinoline;(2-iodo-5H-thieno[3,2-c]isoquinolin-4-yl)-(4-methoxyphenyl)methanone (PubChem CID 162131153) has the molecular formula C55H41BrF2I2N4O7S4 and a molecular weight of 1369.93 g/mol. Its IUPAC name is 2-bromo-5,5-difluoro-4-(4-methylphenyl)sulfonylthieno[3,2-c]isoquinoline;2-iodo-4-(4-methoxyphenyl)sulfonyl-1,5-dihydropyrrolo[3,2-c]isoquinoline;(2-iodo-5H-thieno[3,2-c]isoquinolin-4-yl)-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name2-bromo-5,5-difluoro-4-(4-methylphenyl)sulfonylthieno[3,2-c]isoquinoline;2-iodo-4-(4-methoxyphenyl)sulfonyl-1,5-dihydropyrrolo[3,2-c]isoquinoline;(2-iodo-5H-thieno[3,2-c]isoquinolin-4-yl)-(4-methoxyphenyl)methanone
PubChem CID162131153
Molecular FormulaC55H41BrF2I2N4O7S4
Molecular Weight1369.93 g/mol
Exact Mass1367.91
IUPAC Name2-bromo-5,5-difluoro-4-(4-methylphenyl)sulfonylthieno[3,2-c]isoquinoline;2-iodo-4-(4-methoxyphenyl)sulfonyl-1,5-dihydropyrrolo[3,2-c]isoquinoline;(2-iodo-5H-thieno[3,2-c]isoquinolin-4-yl)-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2Cc3ccccc3-c3sc(I)cc32)cc1.COc1ccc(S(=O)(=O)N2Cc3ccccc3-c3[nH]c(I)cc32)cc1.Cc1ccc(S(=O)(=O)N2c3cc(Br)sc3-c3ccccc3C2(F)F)cc1
InChIInChI=1S/C19H14INO2S.C18H12BrF2NO2S2.C18H15IN2O3S/c1-23-14-8-6-12(7-9-14)19(22)21-11-13-4-2-3-5-15(13)18-16(21)10-17(20)24-18;1-11-6-8-12(9-7-11)26(23,24)22-15-10-16(19)25-17(15)13-4-2-3-5-14(13)18(22,20)21;1-24-13-6-8-14(9-7-13)25(22,23)21-11-12-4-2-3-5-15(12)18-16(21)10-17(19)20-18/h2-10H,11H2,1H3;2-10H,1H3;2-10,20H,11H2,1H3
InChIKeyZIRHYVRWZOIEBK-UHFFFAOYSA-N
XLogP14.94
TPSA129.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001369.93
LogP ≤ 514.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 2-bromo-5,5-difluoro-4-(4-methylphenyl)sulfonylthieno[3,2-c]isoquinoline;2-iodo-4-(4-methoxyphenyl)sulfonyl-1,5-dihydropyrrolo[3,2-c]isoquinoline;(2-iodo-5H-thieno[3,2-c]isoquinolin-4-yl)-(4-methoxyphenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5,5-difluoro-4-(4-methylphenyl)sulfonylthieno[3,2-c]isoquinoline;2-iodo-4-(4-methoxyphenyl)sulfonyl-1,5-dihydropyrrolo[3,2-c]isoquinoline;(2-iodo-5H-thieno[3,2-c]isoquinolin-4-yl)-(4-methoxyphenyl)methanone?
The IUPAC name of 2-bromo-5,5-difluoro-4-(4-methylphenyl)sulfonylthieno[3,2-c]isoquinoline;2-iodo-4-(4-methoxyphenyl)sulfonyl-1,5-dihydropyrrolo[3,2-c]isoquinoline;(2-iodo-5H-thieno[3,2-c]isoquinolin-4-yl)-(4-methoxyphenyl)methanone (CID 162131153) is 2-bromo-5,5-difluoro-4-(4-methylphenyl)sulfonylthieno[3,2-c]isoquinoline;2-iodo-4-(4-methoxyphenyl)sulfonyl-1,5-dihydropyrrolo[3,2-c]isoquinoline;(2-iodo-5H-thieno[3,2-c]isoquinolin-4-yl)-(4-methoxyphenyl)methanone.
What is the SMILES notation for 2-bromo-5,5-difluoro-4-(4-methylphenyl)sulfonylthieno[3,2-c]isoquinoline;2-iodo-4-(4-methoxyphenyl)sulfonyl-1,5-dihydropyrrolo[3,2-c]isoquinoline;(2-iodo-5H-thieno[3,2-c]isoquinolin-4-yl)-(4-methoxyphenyl)methanone?
The canonical SMILES for 2-bromo-5,5-difluoro-4-(4-methylphenyl)sulfonylthieno[3,2-c]isoquinoline;2-iodo-4-(4-methoxyphenyl)sulfonyl-1,5-dihydropyrrolo[3,2-c]isoquinoline;(2-iodo-5H-thieno[3,2-c]isoquinolin-4-yl)-(4-methoxyphenyl)methanone is COc1ccc(C(=O)N2Cc3ccccc3-c3sc(I)cc32)cc1.COc1ccc(S(=O)(=O)N2Cc3ccccc3-c3[nH]c(I)cc32)cc1.Cc1ccc(S(=O)(=O)N2c3cc(Br)sc3-c3ccccc3C2(F)F)cc1.
What is the InChIKey of 2-bromo-5,5-difluoro-4-(4-methylphenyl)sulfonylthieno[3,2-c]isoquinoline;2-iodo-4-(4-methoxyphenyl)sulfonyl-1,5-dihydropyrrolo[3,2-c]isoquinoline;(2-iodo-5H-thieno[3,2-c]isoquinolin-4-yl)-(4-methoxyphenyl)methanone?
The InChIKey is ZIRHYVRWZOIEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14INO2S.C18H12BrF2NO2S2.C18H15IN2O3S/c1-23-14-8-6-12(7-9-14)19(22)21-11-13-4-2-3-5-15(13)18-16(21)10-17(20)24-18;1-11-6-8-12(9-7-11)26(23,24)22-15-10-16(19)25-17(15)13-4-2-3-5-14(13)18(22,20)21;1-24-13-6-8-14(9-7-13)25(22,23)21-11-12-4-2-3-5-15(12)18-16(21)10-17(19)20-18/h2-10H,11H2,1H3;2-10H,1H3;2-10,20H,11H2,1H3.
What are the key properties of 2-bromo-5,5-difluoro-4-(4-methylphenyl)sulfonylthieno[3,2-c]isoquinoline;2-iodo-4-(4-methoxyphenyl)sulfonyl-1,5-dihydropyrrolo[3,2-c]isoquinoline;(2-iodo-5H-thieno[3,2-c]isoquinolin-4-yl)-(4-methoxyphenyl)methanone?
2-bromo-5,5-difluoro-4-(4-methylphenyl)sulfonylthieno[3,2-c]isoquinoline;2-iodo-4-(4-methoxyphenyl)sulfonyl-1,5-dihydropyrrolo[3,2-c]isoquinoline;(2-iodo-5H-thieno[3,2-c]isoquinolin-4-yl)-(4-methoxyphenyl)methanone has a molecular weight of 1369.93 g/mol, XLogP of 14.94, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5,5-difluoro-4-(4-methylphenyl)sulfonylthieno[3,2-c]isoquinoline;2-iodo-4-(4-methoxyphenyl)sulfonyl-1,5-dihydropyrrolo[3,2-c]isoquinoline;(2-iodo-5H-thieno[3,2-c]isoquinolin-4-yl)-(4-methoxyphenyl)methanone is sourced from PubChem (CID 162131153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).