2-(5-chlorothiophen-2-yl)-N-[1-[(3R)-3-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl]-5-oxo-2H-pyrrol-4-yl]ethanesulfonamide

C20H22ClN3O3S2 — CID 90899559

IUPAC2-(5-chlorothiophen-2-yl)-N-[1-[(3R)-3-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl]-5-oxo-2H-pyrrol-4-yl]ethanesulfonamide
SMILESC[C@@H]1Cc2cc(N3CC=C(NS(=O)(=O)CCc4ccc(Cl)s4)C3=O)ccc2CN1
InChIInChI=1S/C20H22ClN3O3S2/c1-13-10-15-11-16(3-2-14(15)12-22-13)24-8-6-18(20(24)25)23-29(26,27)9-7-17-4-5-19(21)28-17/h2-6,11,13,22-23H,7-10,12H2,1H3/t13-/m1/s1
InChIKeyJPHZLWMIYGMWFV-CYBMUJFWSA-N
MW452.00 g/mol
LogP2.83
Rot. Bonds6

About 2-(5-chlorothiophen-2-yl)-N-[1-[(3R)-3-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl]-5-oxo-2H-pyrrol-4-yl]ethanesulfonamide

2-(5-chlorothiophen-2-yl)-N-[1-[(3R)-3-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl]-5-oxo-2H-pyrrol-4-yl]ethanesulfonamide (PubChem CID 90899559) has the molecular formula C20H22ClN3O3S2 and a molecular weight of 452.00 g/mol. Its IUPAC name is 2-(5-chlorothiophen-2-yl)-N-[1-[(3R)-3-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl]-5-oxo-2H-pyrrol-4-yl]ethanesulfonamide.

Molecular Properties

Compound Name2-(5-chlorothiophen-2-yl)-N-[1-[(3R)-3-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl]-5-oxo-2H-pyrrol-4-yl]ethanesulfonamide
PubChem CID90899559
Molecular FormulaC20H22ClN3O3S2
Molecular Weight452.00 g/mol
Exact Mass451.08
IUPAC Name2-(5-chlorothiophen-2-yl)-N-[1-[(3R)-3-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl]-5-oxo-2H-pyrrol-4-yl]ethanesulfonamide
SMILESC[C@@H]1Cc2cc(N3CC=C(NS(=O)(=O)CCc4ccc(Cl)s4)C3=O)ccc2CN1
InChIInChI=1S/C20H22ClN3O3S2/c1-13-10-15-11-16(3-2-14(15)12-22-13)24-8-6-18(20(24)25)23-29(26,27)9-7-17-4-5-19(21)28-17/h2-6,11,13,22-23H,7-10,12H2,1H3/t13-/m1/s1
InChIKeyJPHZLWMIYGMWFV-CYBMUJFWSA-N
XLogP2.83
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.00
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(5-chlorothiophen-2-yl)-N-[1-[(3R)-3-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl]-5-oxo-2H-pyrrol-4-yl]ethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chlorothiophen-2-yl)-N-[1-[(3R)-3-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl]-5-oxo-2H-pyrrol-4-yl]ethanesulfonamide?
The IUPAC name of 2-(5-chlorothiophen-2-yl)-N-[1-[(3R)-3-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl]-5-oxo-2H-pyrrol-4-yl]ethanesulfonamide (CID 90899559) is 2-(5-chlorothiophen-2-yl)-N-[1-[(3R)-3-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl]-5-oxo-2H-pyrrol-4-yl]ethanesulfonamide.
What is the SMILES notation for 2-(5-chlorothiophen-2-yl)-N-[1-[(3R)-3-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl]-5-oxo-2H-pyrrol-4-yl]ethanesulfonamide?
The canonical SMILES for 2-(5-chlorothiophen-2-yl)-N-[1-[(3R)-3-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl]-5-oxo-2H-pyrrol-4-yl]ethanesulfonamide is C[C@@H]1Cc2cc(N3CC=C(NS(=O)(=O)CCc4ccc(Cl)s4)C3=O)ccc2CN1.
What is the InChIKey of 2-(5-chlorothiophen-2-yl)-N-[1-[(3R)-3-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl]-5-oxo-2H-pyrrol-4-yl]ethanesulfonamide?
The InChIKey is JPHZLWMIYGMWFV-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H22ClN3O3S2/c1-13-10-15-11-16(3-2-14(15)12-22-13)24-8-6-18(20(24)25)23-29(26,27)9-7-17-4-5-19(21)28-17/h2-6,11,13,22-23H,7-10,12H2,1H3/t13-/m1/s1.
What are the key properties of 2-(5-chlorothiophen-2-yl)-N-[1-[(3R)-3-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl]-5-oxo-2H-pyrrol-4-yl]ethanesulfonamide?
2-(5-chlorothiophen-2-yl)-N-[1-[(3R)-3-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl]-5-oxo-2H-pyrrol-4-yl]ethanesulfonamide has a molecular weight of 452.00 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chlorothiophen-2-yl)-N-[1-[(3R)-3-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl]-5-oxo-2H-pyrrol-4-yl]ethanesulfonamide is sourced from PubChem (CID 90899559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).