3-[[(3S)-3-[(5-chlorothieno[3,2-b]pyridin-2-yl)sulfonyl-methylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid

C22H21ClF3N5O5S2 — CID 22883566

IUPAC3-[[(3S)-3-[(5-chlorothieno[3,2-b]pyridin-2-yl)sulfonyl-methylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(CN2CC[C@H](N(C)S(=O)(=O)c3cc4nc(Cl)ccc4s3)C2=O)c1
InChIInChI=1S/C20H20ClN5O3S2.C2HF3O2/c1-25(31(28,29)18-10-14-16(30-18)5-6-17(21)24-14)15-7-8-26(20(15)27)11-12-3-2-4-13(9-12)19(22)23;3-2(4,5)1(6)7/h2-6,9-10,15H,7-8,11H2,1H3,(H3,22,23);(H,6,7)/t15-;/m0./s1
InChIKeyHLHGTHOFCXEADD-RSAXXLAASA-N
MW592.02 g/mol
LogP3.29
Rot. Bonds6

About 3-[[(3S)-3-[(5-chlorothieno[3,2-b]pyridin-2-yl)sulfonyl-methylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid

3-[[(3S)-3-[(5-chlorothieno[3,2-b]pyridin-2-yl)sulfonyl-methylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid (PubChem CID 22883566) has the molecular formula C22H21ClF3N5O5S2 and a molecular weight of 592.02 g/mol. Its IUPAC name is 3-[[(3S)-3-[(5-chlorothieno[3,2-b]pyridin-2-yl)sulfonyl-methylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[(3S)-3-[(5-chlorothieno[3,2-b]pyridin-2-yl)sulfonyl-methylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid
PubChem CID22883566
Molecular FormulaC22H21ClF3N5O5S2
Molecular Weight592.02 g/mol
Exact Mass591.06
IUPAC Name3-[[(3S)-3-[(5-chlorothieno[3,2-b]pyridin-2-yl)sulfonyl-methylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(CN2CC[C@H](N(C)S(=O)(=O)c3cc4nc(Cl)ccc4s3)C2=O)c1
InChIInChI=1S/C20H20ClN5O3S2.C2HF3O2/c1-25(31(28,29)18-10-14-16(30-18)5-6-17(21)24-14)15-7-8-26(20(15)27)11-12-3-2-4-13(9-12)19(22)23;3-2(4,5)1(6)7/h2-6,9-10,15H,7-8,11H2,1H3,(H3,22,23);(H,6,7)/t15-;/m0./s1
InChIKeyHLHGTHOFCXEADD-RSAXXLAASA-N
XLogP3.29
TPSA157.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.02
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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)sulfonyl-methylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[(3S)-3-[(5-chlorothieno[3,2-b]pyridin-2-yl)sulfonyl-methylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid (CID 22883566) is 3-[[(3S)-3-[(5-chlorothieno[3,2-b]pyridin-2-yl)sulfonyl-methylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[(3S)-3-[(5-chlorothieno[3,2-b]pyridin-2-yl)sulfonyl-methylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[(3S)-3-[(5-chlorothieno[3,2-b]pyridin-2-yl)sulfonyl-methylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(CN2CC[C@H](N(C)S(=O)(=O)c3cc4nc(Cl)ccc4s3)C2=O)c1.
What is the InChIKey of 3-[[(3S)-3-[(5-chlorothieno[3,2-b]pyridin-2-yl)sulfonyl-methylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid?
The InChIKey is HLHGTHOFCXEADD-RSAXXLAASA-N. The full InChI is InChI=1S/C20H20ClN5O3S2.C2HF3O2/c1-25(31(28,29)18-10-14-16(30-18)5-6-17(21)24-14)15-7-8-26(20(15)27)11-12-3-2-4-13(9-12)19(22)23;3-2(4,5)1(6)7/h2-6,9-10,15H,7-8,11H2,1H3,(H3,22,23);(H,6,7)/t15-;/m0./s1.
What are the key properties of 3-[[(3S)-3-[(5-chlorothieno[3,2-b]pyridin-2-yl)sulfonyl-methylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid?
3-[[(3S)-3-[(5-chlorothieno[3,2-b]pyridin-2-yl)sulfonyl-methylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid has a molecular weight of 592.02 g/mol, XLogP of 3.29, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-3-[(5-chlorothieno[3,2-b]pyridin-2-yl)sulfonyl-methylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22883566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).