3-[[(3S)-2-oxo-3-(thieno[3,2-b]pyridin-2-ylsulfonylamino)pyrrolidin-1-yl]methyl]benzenecarboximidamide

C19H19N5O3S2 — CID 22883585

IUPAC3-[[(3S)-2-oxo-3-(thieno[3,2-b]pyridin-2-ylsulfonylamino)pyrrolidin-1-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3cc4ncccc4s3)C2=O)c1
InChIInChI=1S/C19H19N5O3S2/c20-18(21)13-4-1-3-12(9-13)11-24-8-6-14(19(24)25)23-29(26,27)17-10-15-16(28-17)5-2-7-22-15/h1-5,7,9-10,14,23H,6,8,11H2,(H3,20,21)/t14-/m0/s1
InChIKeyOQBGESKCQRRAQW-AWEZNQCLSA-N
MW429.53 g/mol
LogP1.66
Rot. Bonds6

About 3-[[(3S)-2-oxo-3-(thieno[3,2-b]pyridin-2-ylsulfonylamino)pyrrolidin-1-yl]methyl]benzenecarboximidamide

3-[[(3S)-2-oxo-3-(thieno[3,2-b]pyridin-2-ylsulfonylamino)pyrrolidin-1-yl]methyl]benzenecarboximidamide (PubChem CID 22883585) has the molecular formula C19H19N5O3S2 and a molecular weight of 429.53 g/mol. Its IUPAC name is 3-[[(3S)-2-oxo-3-(thieno[3,2-b]pyridin-2-ylsulfonylamino)pyrrolidin-1-yl]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[[(3S)-2-oxo-3-(thieno[3,2-b]pyridin-2-ylsulfonylamino)pyrrolidin-1-yl]methyl]benzenecarboximidamide
PubChem CID22883585
Molecular FormulaC19H19N5O3S2
Molecular Weight429.53 g/mol
Exact Mass429.09
IUPAC Name3-[[(3S)-2-oxo-3-(thieno[3,2-b]pyridin-2-ylsulfonylamino)pyrrolidin-1-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3cc4ncccc4s3)C2=O)c1
InChIInChI=1S/C19H19N5O3S2/c20-18(21)13-4-1-3-12(9-13)11-24-8-6-14(19(24)25)23-29(26,27)17-10-15-16(28-17)5-2-7-22-15/h1-5,7,9-10,14,23H,6,8,11H2,(H3,20,21)/t14-/m0/s1
InChIKeyOQBGESKCQRRAQW-AWEZNQCLSA-N
XLogP1.66
TPSA129.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.53
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

Rpr131247
CID 445482
Thieno(3,2-B)pyridine-2-sulfonic acid (1-(1-amino-isoquinolin-7-ylmethyl)-2-oxo-pyrroldin-3-YL)-amide
CID 445480
Thieno(3,2-B)pyridine-2-sulfonic acid (2-oxo-1-(1H-pyrrolo(2,3-C)pyridin-2-ylmethyl)-pyrrolidin-3-YL)-amide
CID 445481
Sulfonamidopyrrolidinone 3j
CID 10503954
Sulfonamidopyrrolidinone 3k
CID 10527751
4-fluoro-3-[((3S)-2-oxo-3-{[(5-pyridin-3-ylthien-2-yl)sulfonyl]amino}pyrrolidin-1-yl)methyl]benzenecarboximidamide
CID 10552445
Sulfonamidopyrrolidinone 4c
CID 10624206
Sulfonamidopyrrolidinone 3m
CID 10767268
Sulfonamidopyrrolidinone 3l
CID 10837478
4-(Benzo[b]thiophene-2-sulfonyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-piperazin-2-one
CID 11069944
Thieno[3,2-b]pyridine-2-sulfonic acid [1-(1,6-diamino-isoquinolin-7-ylmethyl)-2-oxo-pyrrolidin-3-yl]-amide
CID 15546794
3-[(S)-3-(4-Chloro-thieno[3,2-c]pyridine-2-sulfonylamino)-2-oxo-pyrrolidin-1-ylmethyl]-benzamidine
CID 22883547

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-2-oxo-3-(thieno[3,2-b]pyridin-2-ylsulfonylamino)pyrrolidin-1-yl]methyl]benzenecarboximidamide?
The IUPAC name of 3-[[(3S)-2-oxo-3-(thieno[3,2-b]pyridin-2-ylsulfonylamino)pyrrolidin-1-yl]methyl]benzenecarboximidamide (CID 22883585) is 3-[[(3S)-2-oxo-3-(thieno[3,2-b]pyridin-2-ylsulfonylamino)pyrrolidin-1-yl]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-[[(3S)-2-oxo-3-(thieno[3,2-b]pyridin-2-ylsulfonylamino)pyrrolidin-1-yl]methyl]benzenecarboximidamide?
The canonical SMILES for 3-[[(3S)-2-oxo-3-(thieno[3,2-b]pyridin-2-ylsulfonylamino)pyrrolidin-1-yl]methyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3cc4ncccc4s3)C2=O)c1.
What is the InChIKey of 3-[[(3S)-2-oxo-3-(thieno[3,2-b]pyridin-2-ylsulfonylamino)pyrrolidin-1-yl]methyl]benzenecarboximidamide?
The InChIKey is OQBGESKCQRRAQW-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H19N5O3S2/c20-18(21)13-4-1-3-12(9-13)11-24-8-6-14(19(24)25)23-29(26,27)17-10-15-16(28-17)5-2-7-22-15/h1-5,7,9-10,14,23H,6,8,11H2,(H3,20,21)/t14-/m0/s1.
What are the key properties of 3-[[(3S)-2-oxo-3-(thieno[3,2-b]pyridin-2-ylsulfonylamino)pyrrolidin-1-yl]methyl]benzenecarboximidamide?
3-[[(3S)-2-oxo-3-(thieno[3,2-b]pyridin-2-ylsulfonylamino)pyrrolidin-1-yl]methyl]benzenecarboximidamide has a molecular weight of 429.53 g/mol, XLogP of 1.66, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-2-oxo-3-(thieno[3,2-b]pyridin-2-ylsulfonylamino)pyrrolidin-1-yl]methyl]benzenecarboximidamide is sourced from PubChem (CID 22883585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).