N-[(3S)-1-[(1,6-diaminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]thieno[3,2-b]pyridine-2-sulfonamide

C21H20N6O3S2 — CID 15546794

IUPACN-[(3S)-1-[(1,6-diaminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]thieno[3,2-b]pyridine-2-sulfonamide
SMILESNc1cc2ccnc(N)c2cc1CN1CC[C@H](NS(=O)(=O)c2cc3ncccc3s2)C1=O
InChIInChI=1S/C21H20N6O3S2/c22-15-9-12-3-6-25-20(23)14(12)8-13(15)11-27-7-4-16(21(27)28)26-32(29,30)19-10-17-18(31-19)2-1-5-24-17/h1-3,5-6,8-10,16,26H,4,7,11,22H2,(H2,23,25)/t16-/m0/s1
InChIKeyUORSJJNIHCUTDL-INIZCTEOSA-N
MW468.56 g/mol
LogP2.09
Rot. Bonds5

About N-[(3S)-1-[(1,6-diaminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]thieno[3,2-b]pyridine-2-sulfonamide

N-[(3S)-1-[(1,6-diaminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]thieno[3,2-b]pyridine-2-sulfonamide (PubChem CID 15546794) has the molecular formula C21H20N6O3S2 and a molecular weight of 468.56 g/mol. Its IUPAC name is N-[(3S)-1-[(1,6-diaminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]thieno[3,2-b]pyridine-2-sulfonamide.

Molecular Properties

Compound NameN-[(3S)-1-[(1,6-diaminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]thieno[3,2-b]pyridine-2-sulfonamide
PubChem CID15546794
Molecular FormulaC21H20N6O3S2
Molecular Weight468.56 g/mol
Exact Mass468.10
IUPAC NameN-[(3S)-1-[(1,6-diaminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]thieno[3,2-b]pyridine-2-sulfonamide
SMILESNc1cc2ccnc(N)c2cc1CN1CC[C@H](NS(=O)(=O)c2cc3ncccc3s2)C1=O
InChIInChI=1S/C21H20N6O3S2/c22-15-9-12-3-6-25-20(23)14(12)8-13(15)11-27-7-4-16(21(27)28)26-32(29,30)19-10-17-18(31-19)2-1-5-24-17/h1-3,5-6,8-10,16,26H,4,7,11,22H2,(H2,23,25)/t16-/m0/s1
InChIKeyUORSJJNIHCUTDL-INIZCTEOSA-N
XLogP2.09
TPSA144.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[(1,6-diaminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]thieno[3,2-b]pyridine-2-sulfonamide?
The IUPAC name of N-[(3S)-1-[(1,6-diaminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]thieno[3,2-b]pyridine-2-sulfonamide (CID 15546794) is N-[(3S)-1-[(1,6-diaminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]thieno[3,2-b]pyridine-2-sulfonamide.
What is the SMILES notation for N-[(3S)-1-[(1,6-diaminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]thieno[3,2-b]pyridine-2-sulfonamide?
The canonical SMILES for N-[(3S)-1-[(1,6-diaminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]thieno[3,2-b]pyridine-2-sulfonamide is Nc1cc2ccnc(N)c2cc1CN1CC[C@H](NS(=O)(=O)c2cc3ncccc3s2)C1=O.
What is the InChIKey of N-[(3S)-1-[(1,6-diaminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]thieno[3,2-b]pyridine-2-sulfonamide?
The InChIKey is UORSJJNIHCUTDL-INIZCTEOSA-N. The full InChI is InChI=1S/C21H20N6O3S2/c22-15-9-12-3-6-25-20(23)14(12)8-13(15)11-27-7-4-16(21(27)28)26-32(29,30)19-10-17-18(31-19)2-1-5-24-17/h1-3,5-6,8-10,16,26H,4,7,11,22H2,(H2,23,25)/t16-/m0/s1.
What are the key properties of N-[(3S)-1-[(1,6-diaminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]thieno[3,2-b]pyridine-2-sulfonamide?
N-[(3S)-1-[(1,6-diaminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]thieno[3,2-b]pyridine-2-sulfonamide has a molecular weight of 468.56 g/mol, XLogP of 2.09, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[(1,6-diaminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]thieno[3,2-b]pyridine-2-sulfonamide is sourced from PubChem (CID 15546794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).