2-bromo-5,5-difluoro-4-(4-methoxyphenyl)sulfonylthieno[3,2-c]isoquinoline

C18H12BrF2NO3S2 — CID 134605469

IUPAC2-bromo-5,5-difluoro-4-(4-methoxyphenyl)sulfonylthieno[3,2-c]isoquinoline
SMILESCOc1ccc(S(=O)(=O)N2c3cc(Br)sc3-c3ccccc3C2(F)F)cc1
InChIInChI=1S/C18H12BrF2NO3S2/c1-25-11-6-8-12(9-7-11)27(23,24)22-15-10-16(19)26-17(15)13-4-2-3-5-14(13)18(22,20)21/h2-10H,1H3
InChIKeyONFJGOANABOFSM-UHFFFAOYSA-N
MW472.33 g/mol
LogP5.44
Rot. Bonds3

About 2-bromo-5,5-difluoro-4-(4-methoxyphenyl)sulfonylthieno[3,2-c]isoquinoline

2-bromo-5,5-difluoro-4-(4-methoxyphenyl)sulfonylthieno[3,2-c]isoquinoline (PubChem CID 134605469) has the molecular formula C18H12BrF2NO3S2 and a molecular weight of 472.33 g/mol. Its IUPAC name is 2-bromo-5,5-difluoro-4-(4-methoxyphenyl)sulfonylthieno[3,2-c]isoquinoline.

Molecular Properties

Compound Name2-bromo-5,5-difluoro-4-(4-methoxyphenyl)sulfonylthieno[3,2-c]isoquinoline
PubChem CID134605469
Molecular FormulaC18H12BrF2NO3S2
Molecular Weight472.33 g/mol
Exact Mass470.94
IUPAC Name2-bromo-5,5-difluoro-4-(4-methoxyphenyl)sulfonylthieno[3,2-c]isoquinoline
SMILESCOc1ccc(S(=O)(=O)N2c3cc(Br)sc3-c3ccccc3C2(F)F)cc1
InChIInChI=1S/C18H12BrF2NO3S2/c1-25-11-6-8-12(9-7-11)27(23,24)22-15-10-16(19)26-17(15)13-4-2-3-5-14(13)18(22,20)21/h2-10H,1H3
InChIKeyONFJGOANABOFSM-UHFFFAOYSA-N
XLogP5.44
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.33
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5S)-2-bromo-4-(4-methoxyphenyl)sulfonyl-5-methylthieno[3,2-c]isoquinolin-5-amine
CID 134605465
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
(5R)-5-fluoro-2-iodo-4-(4-methoxyphenyl)sulfonyl-5H-thieno[3,2-c]isoquinoline
CID 134605558
1-(4-methoxyphenyl)sulfonyl-3,3-dimethyl-2H-indole
CID 110669474
8-(4-methoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]octane
CID 147806045
5-(4-bromophenyl)sulfonyl-2-methoxy-11H-benzo[b][1,4]benzodiazepin-6-one
CID 170554684
5-ethyl-4-(4-methoxyphenyl)sulfonyl-5H-thieno[3,2-c]isoquinoline
CID 68579644
7-(4-methoxyphenyl)sulfonyl-7-azabicyclo[4.1.0]heptane
CID 11737230
5-ethyl-4-(4-methoxyphenyl)sulfonyl-2-thiophen-3-yl-5H-thieno[3,2-c]isoquinoline
CID 68579599
1-(4-fluorophenyl)sulfonyl-6-methoxy-2,2,4-trimethylquinoline
CID 1118706
(6R)-5-(4-methoxyphenyl)sulfonyl-6-phenyl-6H-phenanthridine
CID 69354601
9,9-bis(4-methoxyphenyl)fluorene;ethane
CID 159536685

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5,5-difluoro-4-(4-methoxyphenyl)sulfonylthieno[3,2-c]isoquinoline?
The IUPAC name of 2-bromo-5,5-difluoro-4-(4-methoxyphenyl)sulfonylthieno[3,2-c]isoquinoline (CID 134605469) is 2-bromo-5,5-difluoro-4-(4-methoxyphenyl)sulfonylthieno[3,2-c]isoquinoline.
What is the SMILES notation for 2-bromo-5,5-difluoro-4-(4-methoxyphenyl)sulfonylthieno[3,2-c]isoquinoline?
The canonical SMILES for 2-bromo-5,5-difluoro-4-(4-methoxyphenyl)sulfonylthieno[3,2-c]isoquinoline is COc1ccc(S(=O)(=O)N2c3cc(Br)sc3-c3ccccc3C2(F)F)cc1.
What is the InChIKey of 2-bromo-5,5-difluoro-4-(4-methoxyphenyl)sulfonylthieno[3,2-c]isoquinoline?
The InChIKey is ONFJGOANABOFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrF2NO3S2/c1-25-11-6-8-12(9-7-11)27(23,24)22-15-10-16(19)26-17(15)13-4-2-3-5-14(13)18(22,20)21/h2-10H,1H3.
What are the key properties of 2-bromo-5,5-difluoro-4-(4-methoxyphenyl)sulfonylthieno[3,2-c]isoquinoline?
2-bromo-5,5-difluoro-4-(4-methoxyphenyl)sulfonylthieno[3,2-c]isoquinoline has a molecular weight of 472.33 g/mol, XLogP of 5.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5,5-difluoro-4-(4-methoxyphenyl)sulfonylthieno[3,2-c]isoquinoline is sourced from PubChem (CID 134605469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).