5-[[3-[(7-methoxynaphthalen-2-yl)sulfonylmethylamino]-2-oxopyrrolidin-1-yl]methyl]thiophene-3-carboximidamide;2,2,2-trifluoroacetic acid

C24H25F3N4O6S2 — CID 67583055

IUPAC5-[[3-[(7-methoxynaphthalen-2-yl)sulfonylmethylamino]-2-oxopyrrolidin-1-yl]methyl]thiophene-3-carboximidamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1csc(CN2CCC(NCS(=O)(=O)c3ccc4ccc(OC)cc4c3)C2=O)c1
InChIInChI=1S/C22H24N4O4S2.C2HF3O2/c1-30-17-4-2-14-3-5-19(10-15(14)8-17)32(28,29)13-25-20-6-7-26(22(20)27)11-18-9-16(12-31-18)21(23)24;3-2(4,5)1(6)7/h2-5,8-10,12,20,25H,6-7,11,13H2,1H3,(H3,23,24);(H,6,7)
InChIKeySQDLKJDHOBOTPS-UHFFFAOYSA-N
MW586.61 g/mol
LogP2.95
Rot. Bonds8

About 5-[[3-[(7-methoxynaphthalen-2-yl)sulfonylmethylamino]-2-oxopyrrolidin-1-yl]methyl]thiophene-3-carboximidamide;2,2,2-trifluoroacetic acid

5-[[3-[(7-methoxynaphthalen-2-yl)sulfonylmethylamino]-2-oxopyrrolidin-1-yl]methyl]thiophene-3-carboximidamide;2,2,2-trifluoroacetic acid (PubChem CID 67583055) has the molecular formula C24H25F3N4O6S2 and a molecular weight of 586.61 g/mol. Its IUPAC name is 5-[[3-[(7-methoxynaphthalen-2-yl)sulfonylmethylamino]-2-oxopyrrolidin-1-yl]methyl]thiophene-3-carboximidamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[[3-[(7-methoxynaphthalen-2-yl)sulfonylmethylamino]-2-oxopyrrolidin-1-yl]methyl]thiophene-3-carboximidamide;2,2,2-trifluoroacetic acid
PubChem CID67583055
Molecular FormulaC24H25F3N4O6S2
Molecular Weight586.61 g/mol
Exact Mass586.12
IUPAC Name5-[[3-[(7-methoxynaphthalen-2-yl)sulfonylmethylamino]-2-oxopyrrolidin-1-yl]methyl]thiophene-3-carboximidamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1csc(CN2CCC(NCS(=O)(=O)c3ccc4ccc(OC)cc4c3)C2=O)c1
InChIInChI=1S/C22H24N4O4S2.C2HF3O2/c1-30-17-4-2-14-3-5-19(10-15(14)8-17)32(28,29)13-25-20-6-7-26(22(20)27)11-18-9-16(12-31-18)21(23)24;3-2(4,5)1(6)7/h2-5,8-10,12,20,25H,6-7,11,13H2,1H3,(H3,23,24);(H,6,7)
InChIKeySQDLKJDHOBOTPS-UHFFFAOYSA-N
XLogP2.95
TPSA162.88 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.61
LogP ≤ 52.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 5-[[3-[(7-methoxynaphthalen-2-yl)sulfonylmethylamino]-2-oxopyrrolidin-1-yl]methyl]thiophene-3-carboximidamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[[3-[(7-methoxynaphthalen-2-yl)sulfonylmethylamino]-2-oxopyrrolidin-1-yl]methyl]thiophene-3-carboximidamide;2,2,2-trifluoroacetic acid (CID 67583055) is 5-[[3-[(7-methoxynaphthalen-2-yl)sulfonylmethylamino]-2-oxopyrrolidin-1-yl]methyl]thiophene-3-carboximidamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[[3-[(7-methoxynaphthalen-2-yl)sulfonylmethylamino]-2-oxopyrrolidin-1-yl]methyl]thiophene-3-carboximidamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[[3-[(7-methoxynaphthalen-2-yl)sulfonylmethylamino]-2-oxopyrrolidin-1-yl]methyl]thiophene-3-carboximidamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1csc(CN2CCC(NCS(=O)(=O)c3ccc4ccc(OC)cc4c3)C2=O)c1.
What is the InChIKey of 5-[[3-[(7-methoxynaphthalen-2-yl)sulfonylmethylamino]-2-oxopyrrolidin-1-yl]methyl]thiophene-3-carboximidamide;2,2,2-trifluoroacetic acid?
The InChIKey is SQDLKJDHOBOTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S2.C2HF3O2/c1-30-17-4-2-14-3-5-19(10-15(14)8-17)32(28,29)13-25-20-6-7-26(22(20)27)11-18-9-16(12-31-18)21(23)24;3-2(4,5)1(6)7/h2-5,8-10,12,20,25H,6-7,11,13H2,1H3,(H3,23,24);(H,6,7).
What are the key properties of 5-[[3-[(7-methoxynaphthalen-2-yl)sulfonylmethylamino]-2-oxopyrrolidin-1-yl]methyl]thiophene-3-carboximidamide;2,2,2-trifluoroacetic acid?
5-[[3-[(7-methoxynaphthalen-2-yl)sulfonylmethylamino]-2-oxopyrrolidin-1-yl]methyl]thiophene-3-carboximidamide;2,2,2-trifluoroacetic acid has a molecular weight of 586.61 g/mol, XLogP of 2.95, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[(7-methoxynaphthalen-2-yl)sulfonylmethylamino]-2-oxopyrrolidin-1-yl]methyl]thiophene-3-carboximidamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67583055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).