4-[[(3S)-3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-methylamino]-2-oxopyrrolidin-1-yl]methyl]pyridine-2-carboximidamide;2,2,2-trifluoroacetic acid

C23H23ClF3N5O5S2 — CID 18392320

IUPAC4-[[(3S)-3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-methylamino]-2-oxopyrrolidin-1-yl]methyl]pyridine-2-carboximidamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1cc(CN2CC[C@H](N(C)S(=O)(=O)c3sc4ccc(Cl)cc4c3C)C2=O)ccn1
InChIInChI=1S/C21H22ClN5O3S2.C2HF3O2/c1-12-15-10-14(22)3-4-18(15)31-21(12)32(29,30)26(2)17-6-8-27(20(17)28)11-13-5-7-25-16(9-13)19(23)24;3-2(4,5)1(6)7/h3-5,7,9-10,17H,6,8,11H2,1-2H3,(H3,23,24);(H,6,7)/t17-;/m0./s1
InChIKeyLVAJDLXFZHZCGJ-LMOVPXPDSA-N
MW606.05 g/mol
LogP3.60
Rot. Bonds6

About 4-[[(3S)-3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-methylamino]-2-oxopyrrolidin-1-yl]methyl]pyridine-2-carboximidamide;2,2,2-trifluoroacetic acid

4-[[(3S)-3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-methylamino]-2-oxopyrrolidin-1-yl]methyl]pyridine-2-carboximidamide;2,2,2-trifluoroacetic acid (PubChem CID 18392320) has the molecular formula C23H23ClF3N5O5S2 and a molecular weight of 606.05 g/mol. Its IUPAC name is 4-[[(3S)-3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-methylamino]-2-oxopyrrolidin-1-yl]methyl]pyridine-2-carboximidamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[[(3S)-3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-methylamino]-2-oxopyrrolidin-1-yl]methyl]pyridine-2-carboximidamide;2,2,2-trifluoroacetic acid
PubChem CID18392320
Molecular FormulaC23H23ClF3N5O5S2
Molecular Weight606.05 g/mol
Exact Mass605.08
IUPAC Name4-[[(3S)-3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-methylamino]-2-oxopyrrolidin-1-yl]methyl]pyridine-2-carboximidamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1cc(CN2CC[C@H](N(C)S(=O)(=O)c3sc4ccc(Cl)cc4c3C)C2=O)ccn1
InChIInChI=1S/C21H22ClN5O3S2.C2HF3O2/c1-12-15-10-14(22)3-4-18(15)31-21(12)32(29,30)26(2)17-6-8-27(20(17)28)11-13-5-7-25-16(9-13)19(23)24;3-2(4,5)1(6)7/h3-5,7,9-10,17H,6,8,11H2,1-2H3,(H3,23,24);(H,6,7)/t17-;/m0./s1
InChIKeyLVAJDLXFZHZCGJ-LMOVPXPDSA-N
XLogP3.60
TPSA157.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.05
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 4-[[(3S)-3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-methylamino]-2-oxopyrrolidin-1-yl]methyl]pyridine-2-carboximidamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[[(3S)-3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-methylamino]-2-oxopyrrolidin-1-yl]methyl]pyridine-2-carboximidamide;2,2,2-trifluoroacetic acid (CID 18392320) is 4-[[(3S)-3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-methylamino]-2-oxopyrrolidin-1-yl]methyl]pyridine-2-carboximidamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[[(3S)-3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-methylamino]-2-oxopyrrolidin-1-yl]methyl]pyridine-2-carboximidamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[[(3S)-3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-methylamino]-2-oxopyrrolidin-1-yl]methyl]pyridine-2-carboximidamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1cc(CN2CC[C@H](N(C)S(=O)(=O)c3sc4ccc(Cl)cc4c3C)C2=O)ccn1.
What is the InChIKey of 4-[[(3S)-3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-methylamino]-2-oxopyrrolidin-1-yl]methyl]pyridine-2-carboximidamide;2,2,2-trifluoroacetic acid?
The InChIKey is LVAJDLXFZHZCGJ-LMOVPXPDSA-N. The full InChI is InChI=1S/C21H22ClN5O3S2.C2HF3O2/c1-12-15-10-14(22)3-4-18(15)31-21(12)32(29,30)26(2)17-6-8-27(20(17)28)11-13-5-7-25-16(9-13)19(23)24;3-2(4,5)1(6)7/h3-5,7,9-10,17H,6,8,11H2,1-2H3,(H3,23,24);(H,6,7)/t17-;/m0./s1.
What are the key properties of 4-[[(3S)-3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-methylamino]-2-oxopyrrolidin-1-yl]methyl]pyridine-2-carboximidamide;2,2,2-trifluoroacetic acid?
4-[[(3S)-3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-methylamino]-2-oxopyrrolidin-1-yl]methyl]pyridine-2-carboximidamide;2,2,2-trifluoroacetic acid has a molecular weight of 606.05 g/mol, XLogP of 3.60, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-methylamino]-2-oxopyrrolidin-1-yl]methyl]pyridine-2-carboximidamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 18392320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).