N-[(3S)-1-[(1-chloroisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]thieno[2,3-b]pyridine-2-sulfonamide

C21H17ClN4O3S2 — CID 57218122

IUPACN-[(3S)-1-[(1-chloroisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]thieno[2,3-b]pyridine-2-sulfonamide
SMILESO=C1[C@@H](NS(=O)(=O)c2cc3cccnc3s2)CCN1Cc1ccc2ccnc(Cl)c2c1
InChIInChI=1S/C21H17ClN4O3S2/c22-19-16-10-13(3-4-14(16)5-8-23-19)12-26-9-6-17(21(26)27)25-31(28,29)18-11-15-2-1-7-24-20(15)30-18/h1-5,7-8,10-11,17,25H,6,9,12H2/t17-/m0/s1
InChIKeyHRDNBCOHVCZOAO-KRWDZBQOSA-N
MW472.98 g/mol
LogP3.58
Rot. Bonds5

About N-[(3S)-1-[(1-chloroisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]thieno[2,3-b]pyridine-2-sulfonamide

N-[(3S)-1-[(1-chloroisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]thieno[2,3-b]pyridine-2-sulfonamide (PubChem CID 57218122) has the molecular formula C21H17ClN4O3S2 and a molecular weight of 472.98 g/mol. Its IUPAC name is N-[(3S)-1-[(1-chloroisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]thieno[2,3-b]pyridine-2-sulfonamide.

Molecular Properties

Compound NameN-[(3S)-1-[(1-chloroisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]thieno[2,3-b]pyridine-2-sulfonamide
PubChem CID57218122
Molecular FormulaC21H17ClN4O3S2
Molecular Weight472.98 g/mol
Exact Mass472.04
IUPAC NameN-[(3S)-1-[(1-chloroisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]thieno[2,3-b]pyridine-2-sulfonamide
SMILESO=C1[C@@H](NS(=O)(=O)c2cc3cccnc3s2)CCN1Cc1ccc2ccnc(Cl)c2c1
InChIInChI=1S/C21H17ClN4O3S2/c22-19-16-10-13(3-4-14(16)5-8-23-19)12-26-9-6-17(21(26)27)25-31(28,29)18-11-15-2-1-7-24-20(15)30-18/h1-5,7-8,10-11,17,25H,6,9,12H2/t17-/m0/s1
InChIKeyHRDNBCOHVCZOAO-KRWDZBQOSA-N
XLogP3.58
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.98
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[(1-chloroisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]thieno[2,3-b]pyridine-2-sulfonamide?
The IUPAC name of N-[(3S)-1-[(1-chloroisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]thieno[2,3-b]pyridine-2-sulfonamide (CID 57218122) is N-[(3S)-1-[(1-chloroisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]thieno[2,3-b]pyridine-2-sulfonamide.
What is the SMILES notation for N-[(3S)-1-[(1-chloroisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]thieno[2,3-b]pyridine-2-sulfonamide?
The canonical SMILES for N-[(3S)-1-[(1-chloroisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]thieno[2,3-b]pyridine-2-sulfonamide is O=C1[C@@H](NS(=O)(=O)c2cc3cccnc3s2)CCN1Cc1ccc2ccnc(Cl)c2c1.
What is the InChIKey of N-[(3S)-1-[(1-chloroisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]thieno[2,3-b]pyridine-2-sulfonamide?
The InChIKey is HRDNBCOHVCZOAO-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H17ClN4O3S2/c22-19-16-10-13(3-4-14(16)5-8-23-19)12-26-9-6-17(21(26)27)25-31(28,29)18-11-15-2-1-7-24-20(15)30-18/h1-5,7-8,10-11,17,25H,6,9,12H2/t17-/m0/s1.
What are the key properties of N-[(3S)-1-[(1-chloroisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]thieno[2,3-b]pyridine-2-sulfonamide?
N-[(3S)-1-[(1-chloroisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]thieno[2,3-b]pyridine-2-sulfonamide has a molecular weight of 472.98 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[(1-chloroisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]thieno[2,3-b]pyridine-2-sulfonamide is sourced from PubChem (CID 57218122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).