3-[[(3S)-3-[(5-chlorothieno[3,2-b]pyridin-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide

C19H18ClN5O3S2 — CID 22883564

IUPAC3-[[(3S)-3-[(5-chlorothieno[3,2-b]pyridin-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3cc4nc(Cl)ccc4s3)C2=O)c1
InChIInChI=1S/C19H18ClN5O3S2/c20-16-5-4-15-14(23-16)9-17(29-15)30(27,28)24-13-6-7-25(19(13)26)10-11-2-1-3-12(8-11)18(21)22/h1-5,8-9,13,24H,6-7,10H2,(H3,21,22)/t13-/m0/s1
InChIKeyVWOKJHQJMHGXMV-ZDUSSCGKSA-N
MW463.97 g/mol
LogP2.31
Rot. Bonds6

About 3-[[(3S)-3-[(5-chlorothieno[3,2-b]pyridin-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide

3-[[(3S)-3-[(5-chlorothieno[3,2-b]pyridin-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide (PubChem CID 22883564) has the molecular formula C19H18ClN5O3S2 and a molecular weight of 463.97 g/mol. Its IUPAC name is 3-[[(3S)-3-[(5-chlorothieno[3,2-b]pyridin-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[[(3S)-3-[(5-chlorothieno[3,2-b]pyridin-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide
PubChem CID22883564
Molecular FormulaC19H18ClN5O3S2
Molecular Weight463.97 g/mol
Exact Mass463.05
IUPAC Name3-[[(3S)-3-[(5-chlorothieno[3,2-b]pyridin-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3cc4nc(Cl)ccc4s3)C2=O)c1
InChIInChI=1S/C19H18ClN5O3S2/c20-16-5-4-15-14(23-16)9-17(29-15)30(27,28)24-13-6-7-25(19(13)26)10-11-2-1-3-12(8-11)18(21)22/h1-5,8-9,13,24H,6-7,10H2,(H3,21,22)/t13-/m0/s1
InChIKeyVWOKJHQJMHGXMV-ZDUSSCGKSA-N
XLogP2.31
TPSA129.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.97
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-3-[(5-chlorothieno[3,2-b]pyridin-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide?
The IUPAC name of 3-[[(3S)-3-[(5-chlorothieno[3,2-b]pyridin-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide (CID 22883564) is 3-[[(3S)-3-[(5-chlorothieno[3,2-b]pyridin-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-[[(3S)-3-[(5-chlorothieno[3,2-b]pyridin-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide?
The canonical SMILES for 3-[[(3S)-3-[(5-chlorothieno[3,2-b]pyridin-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3cc4nc(Cl)ccc4s3)C2=O)c1.
What is the InChIKey of 3-[[(3S)-3-[(5-chlorothieno[3,2-b]pyridin-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide?
The InChIKey is VWOKJHQJMHGXMV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H18ClN5O3S2/c20-16-5-4-15-14(23-16)9-17(29-15)30(27,28)24-13-6-7-25(19(13)26)10-11-2-1-3-12(8-11)18(21)22/h1-5,8-9,13,24H,6-7,10H2,(H3,21,22)/t13-/m0/s1.
What are the key properties of 3-[[(3S)-3-[(5-chlorothieno[3,2-b]pyridin-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide?
3-[[(3S)-3-[(5-chlorothieno[3,2-b]pyridin-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide has a molecular weight of 463.97 g/mol, XLogP of 2.31, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-3-[(5-chlorothieno[3,2-b]pyridin-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide is sourced from PubChem (CID 22883564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).