N-[(3S)-1-[(2-amino-5-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-5-chlorothieno[3,2-b]pyridine-2-sulfonamide

C19H16ClN5O3S2 — CID 54056382

IUPACN-[(3S)-1-[(2-amino-5-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-5-chlorothieno[3,2-b]pyridine-2-sulfonamide
SMILESN#Cc1ccc(N)c(CN2CC[C@H](NS(=O)(=O)c3cc4nc(Cl)ccc4s3)C2=O)c1
InChIInChI=1S/C19H16ClN5O3S2/c20-17-4-3-16-15(23-17)8-18(29-16)30(27,28)24-14-5-6-25(19(14)26)10-12-7-11(9-21)1-2-13(12)22/h1-4,7-8,14,24H,5-6,10,22H2/t14-/m0/s1
InChIKeyLWOFMEKHHPTRCA-AWEZNQCLSA-N
MW461.96 g/mol
LogP2.48
Rot. Bonds5

About N-[(3S)-1-[(2-amino-5-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-5-chlorothieno[3,2-b]pyridine-2-sulfonamide

N-[(3S)-1-[(2-amino-5-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-5-chlorothieno[3,2-b]pyridine-2-sulfonamide (PubChem CID 54056382) has the molecular formula C19H16ClN5O3S2 and a molecular weight of 461.96 g/mol. Its IUPAC name is N-[(3S)-1-[(2-amino-5-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-5-chlorothieno[3,2-b]pyridine-2-sulfonamide.

Molecular Properties

Compound NameN-[(3S)-1-[(2-amino-5-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-5-chlorothieno[3,2-b]pyridine-2-sulfonamide
PubChem CID54056382
Molecular FormulaC19H16ClN5O3S2
Molecular Weight461.96 g/mol
Exact Mass461.04
IUPAC NameN-[(3S)-1-[(2-amino-5-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-5-chlorothieno[3,2-b]pyridine-2-sulfonamide
SMILESN#Cc1ccc(N)c(CN2CC[C@H](NS(=O)(=O)c3cc4nc(Cl)ccc4s3)C2=O)c1
InChIInChI=1S/C19H16ClN5O3S2/c20-17-4-3-16-15(23-17)8-18(29-16)30(27,28)24-14-5-6-25(19(14)26)10-12-7-11(9-21)1-2-13(12)22/h1-4,7-8,14,24H,5-6,10,22H2/t14-/m0/s1
InChIKeyLWOFMEKHHPTRCA-AWEZNQCLSA-N
XLogP2.48
TPSA129.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.96
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4,6-dichloro-N-[1-[(5-cyano-2-hydroxyphenyl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide
CID 54067569
6-chloro-N-[1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide
CID 54398462
4-amino-3-[[(3S)-2-oxo-3-(thieno[3,2-b]pyridin-2-ylsulfonylamino)pyrrolidin-1-yl]methyl]benzenecarboximidamide
CID 22883597
4-chloro-N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide
CID 54469140
4-amino-3-[(3-amino-2-oxopyrrolidin-1-yl)methyl]benzonitrile
CID 19350880
N-[(3S)-1-[(2-aminoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide
CID 54005912
4,5-dichloro-N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
CID 162337767
N-[1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]thieno[3,2-b]pyridine-2-sulfonamide
CID 5110
N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-5-(2-methylsulfanylpyrimidin-4-yl)thiophene-2-sulfonamide
CID 10696272
5-chloro-N-[(3S)-2-oxo-1-[2-oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]piperidin-3-yl]thieno[3,2-b]pyridine-2-sulfonamide
CID 142159105
N-[(3S)-1-[(4-aminoquinazolin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide
CID 54112718
N-[(3S)-1-[(4-aminothieno[2,3-d]pyrimidin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide
CID 54125878

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[(2-amino-5-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-5-chlorothieno[3,2-b]pyridine-2-sulfonamide?
The IUPAC name of N-[(3S)-1-[(2-amino-5-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-5-chlorothieno[3,2-b]pyridine-2-sulfonamide (CID 54056382) is N-[(3S)-1-[(2-amino-5-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-5-chlorothieno[3,2-b]pyridine-2-sulfonamide.
What is the SMILES notation for N-[(3S)-1-[(2-amino-5-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-5-chlorothieno[3,2-b]pyridine-2-sulfonamide?
The canonical SMILES for N-[(3S)-1-[(2-amino-5-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-5-chlorothieno[3,2-b]pyridine-2-sulfonamide is N#Cc1ccc(N)c(CN2CC[C@H](NS(=O)(=O)c3cc4nc(Cl)ccc4s3)C2=O)c1.
What is the InChIKey of N-[(3S)-1-[(2-amino-5-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-5-chlorothieno[3,2-b]pyridine-2-sulfonamide?
The InChIKey is LWOFMEKHHPTRCA-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H16ClN5O3S2/c20-17-4-3-16-15(23-17)8-18(29-16)30(27,28)24-14-5-6-25(19(14)26)10-12-7-11(9-21)1-2-13(12)22/h1-4,7-8,14,24H,5-6,10,22H2/t14-/m0/s1.
What are the key properties of N-[(3S)-1-[(2-amino-5-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-5-chlorothieno[3,2-b]pyridine-2-sulfonamide?
N-[(3S)-1-[(2-amino-5-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-5-chlorothieno[3,2-b]pyridine-2-sulfonamide has a molecular weight of 461.96 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[(2-amino-5-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-5-chlorothieno[3,2-b]pyridine-2-sulfonamide is sourced from PubChem (CID 54056382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).