(5S)-2-bromo-4-(4-methoxyphenyl)sulfonyl-5-methylthieno[3,2-c]isoquinolin-5-amine

C19H17BrN2O3S2 — CID 134605465

IUPAC(5S)-2-bromo-4-(4-methoxyphenyl)sulfonyl-5-methylthieno[3,2-c]isoquinolin-5-amine
SMILESCOc1ccc(S(=O)(=O)N2c3cc(Br)sc3-c3ccccc3[C@@]2(C)N)cc1
InChIInChI=1S/C19H17BrN2O3S2/c1-19(21)15-6-4-3-5-14(15)18-16(11-17(20)26-18)22(19)27(23,24)13-9-7-12(25-2)8-10-13/h3-11H,21H2,1-2H3/t19-/m0/s1
InChIKeyRAZVVPCENVAGRG-IBGZPJMESA-N
MW465.39 g/mol
LogP4.53
Rot. Bonds3

About (5S)-2-bromo-4-(4-methoxyphenyl)sulfonyl-5-methylthieno[3,2-c]isoquinolin-5-amine

(5S)-2-bromo-4-(4-methoxyphenyl)sulfonyl-5-methylthieno[3,2-c]isoquinolin-5-amine (PubChem CID 134605465) has the molecular formula C19H17BrN2O3S2 and a molecular weight of 465.39 g/mol. Its IUPAC name is (5S)-2-bromo-4-(4-methoxyphenyl)sulfonyl-5-methylthieno[3,2-c]isoquinolin-5-amine.

Molecular Properties

Compound Name(5S)-2-bromo-4-(4-methoxyphenyl)sulfonyl-5-methylthieno[3,2-c]isoquinolin-5-amine
PubChem CID134605465
Molecular FormulaC19H17BrN2O3S2
Molecular Weight465.39 g/mol
Exact Mass463.99
IUPAC Name(5S)-2-bromo-4-(4-methoxyphenyl)sulfonyl-5-methylthieno[3,2-c]isoquinolin-5-amine
SMILESCOc1ccc(S(=O)(=O)N2c3cc(Br)sc3-c3ccccc3[C@@]2(C)N)cc1
InChIInChI=1S/C19H17BrN2O3S2/c1-19(21)15-6-4-3-5-14(15)18-16(11-17(20)26-18)22(19)27(23,24)13-9-7-12(25-2)8-10-13/h3-11H,21H2,1-2H3/t19-/m0/s1
InChIKeyRAZVVPCENVAGRG-IBGZPJMESA-N
XLogP4.53
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.39
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-bromo-4-(4-methoxyphenyl)sulfonyl-5-methylthieno[3,2-c]isoquinolin-5-amine?
The IUPAC name of (5S)-2-bromo-4-(4-methoxyphenyl)sulfonyl-5-methylthieno[3,2-c]isoquinolin-5-amine (CID 134605465) is (5S)-2-bromo-4-(4-methoxyphenyl)sulfonyl-5-methylthieno[3,2-c]isoquinolin-5-amine.
What is the SMILES notation for (5S)-2-bromo-4-(4-methoxyphenyl)sulfonyl-5-methylthieno[3,2-c]isoquinolin-5-amine?
The canonical SMILES for (5S)-2-bromo-4-(4-methoxyphenyl)sulfonyl-5-methylthieno[3,2-c]isoquinolin-5-amine is COc1ccc(S(=O)(=O)N2c3cc(Br)sc3-c3ccccc3[C@@]2(C)N)cc1.
What is the InChIKey of (5S)-2-bromo-4-(4-methoxyphenyl)sulfonyl-5-methylthieno[3,2-c]isoquinolin-5-amine?
The InChIKey is RAZVVPCENVAGRG-IBGZPJMESA-N. The full InChI is InChI=1S/C19H17BrN2O3S2/c1-19(21)15-6-4-3-5-14(15)18-16(11-17(20)26-18)22(19)27(23,24)13-9-7-12(25-2)8-10-13/h3-11H,21H2,1-2H3/t19-/m0/s1.
What are the key properties of (5S)-2-bromo-4-(4-methoxyphenyl)sulfonyl-5-methylthieno[3,2-c]isoquinolin-5-amine?
(5S)-2-bromo-4-(4-methoxyphenyl)sulfonyl-5-methylthieno[3,2-c]isoquinolin-5-amine has a molecular weight of 465.39 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-bromo-4-(4-methoxyphenyl)sulfonyl-5-methylthieno[3,2-c]isoquinolin-5-amine is sourced from PubChem (CID 134605465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).