(5S)-5-fluoro-2-iodo-4-(4-methoxyphenyl)sulfonyl-5H-thieno[3,2-c]isoquinoline

C18H13FINO3S2 — CID 134605555

IUPAC(5S)-5-fluoro-2-iodo-4-(4-methoxyphenyl)sulfonyl-5H-thieno[3,2-c]isoquinoline
SMILESCOc1ccc(S(=O)(=O)N2c3cc(I)sc3-c3ccccc3[C@@H]2F)cc1
InChIInChI=1S/C18H13FINO3S2/c1-24-11-6-8-12(9-7-11)26(22,23)21-15-10-16(20)25-17(15)13-4-2-3-5-14(13)18(21)19/h2-10,18H,1H3/t18-/m1/s1
InChIKeyZJFFTKQEZMKWBH-GOSISDBHSA-N
MW501.34 g/mol
LogP5.21
Rot. Bonds3

About (5S)-5-fluoro-2-iodo-4-(4-methoxyphenyl)sulfonyl-5H-thieno[3,2-c]isoquinoline

(5S)-5-fluoro-2-iodo-4-(4-methoxyphenyl)sulfonyl-5H-thieno[3,2-c]isoquinoline (PubChem CID 134605555) has the molecular formula C18H13FINO3S2 and a molecular weight of 501.34 g/mol. Its IUPAC name is (5S)-5-fluoro-2-iodo-4-(4-methoxyphenyl)sulfonyl-5H-thieno[3,2-c]isoquinoline.

Molecular Properties

Compound Name(5S)-5-fluoro-2-iodo-4-(4-methoxyphenyl)sulfonyl-5H-thieno[3,2-c]isoquinoline
PubChem CID134605555
Molecular FormulaC18H13FINO3S2
Molecular Weight501.34 g/mol
Exact Mass500.94
IUPAC Name(5S)-5-fluoro-2-iodo-4-(4-methoxyphenyl)sulfonyl-5H-thieno[3,2-c]isoquinoline
SMILESCOc1ccc(S(=O)(=O)N2c3cc(I)sc3-c3ccccc3[C@@H]2F)cc1
InChIInChI=1S/C18H13FINO3S2/c1-24-11-6-8-12(9-7-11)26(22,23)21-15-10-16(20)25-17(15)13-4-2-3-5-14(13)18(21)19/h2-10,18H,1H3/t18-/m1/s1
InChIKeyZJFFTKQEZMKWBH-GOSISDBHSA-N
XLogP5.21
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.34
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-fluoro-2-iodo-4-(4-methoxyphenyl)sulfonyl-5H-thieno[3,2-c]isoquinoline?
The IUPAC name of (5S)-5-fluoro-2-iodo-4-(4-methoxyphenyl)sulfonyl-5H-thieno[3,2-c]isoquinoline (CID 134605555) is (5S)-5-fluoro-2-iodo-4-(4-methoxyphenyl)sulfonyl-5H-thieno[3,2-c]isoquinoline.
What is the SMILES notation for (5S)-5-fluoro-2-iodo-4-(4-methoxyphenyl)sulfonyl-5H-thieno[3,2-c]isoquinoline?
The canonical SMILES for (5S)-5-fluoro-2-iodo-4-(4-methoxyphenyl)sulfonyl-5H-thieno[3,2-c]isoquinoline is COc1ccc(S(=O)(=O)N2c3cc(I)sc3-c3ccccc3[C@@H]2F)cc1.
What is the InChIKey of (5S)-5-fluoro-2-iodo-4-(4-methoxyphenyl)sulfonyl-5H-thieno[3,2-c]isoquinoline?
The InChIKey is ZJFFTKQEZMKWBH-GOSISDBHSA-N. The full InChI is InChI=1S/C18H13FINO3S2/c1-24-11-6-8-12(9-7-11)26(22,23)21-15-10-16(20)25-17(15)13-4-2-3-5-14(13)18(21)19/h2-10,18H,1H3/t18-/m1/s1.
What are the key properties of (5S)-5-fluoro-2-iodo-4-(4-methoxyphenyl)sulfonyl-5H-thieno[3,2-c]isoquinoline?
(5S)-5-fluoro-2-iodo-4-(4-methoxyphenyl)sulfonyl-5H-thieno[3,2-c]isoquinoline has a molecular weight of 501.34 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-fluoro-2-iodo-4-(4-methoxyphenyl)sulfonyl-5H-thieno[3,2-c]isoquinoline is sourced from PubChem (CID 134605555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).