3-[[(3S)-3-[1-benzothiophen-2-ylsulfonyl(methyl)amino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide

C21H22N4O3S2 — CID 22883581

IUPAC3-[[(3S)-3-[1-benzothiophen-2-ylsulfonyl(methyl)amino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CN2CC[C@H](N(C)S(=O)(=O)c3cc4ccccc4s3)C2=O)c1
InChIInChI=1S/C21H22N4O3S2/c1-24(30(27,28)19-12-15-6-2-3-8-18(15)29-19)17-9-10-25(21(17)26)13-14-5-4-7-16(11-14)20(22)23/h2-8,11-12,17H,9-10,13H2,1H3,(H3,22,23)/t17-/m0/s1
InChIKeyQWCGRQCYXMKVFB-KRWDZBQOSA-N
MW442.57 g/mol
LogP2.61
Rot. Bonds6

About 3-[[(3S)-3-[1-benzothiophen-2-ylsulfonyl(methyl)amino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide

3-[[(3S)-3-[1-benzothiophen-2-ylsulfonyl(methyl)amino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide (PubChem CID 22883581) has the molecular formula C21H22N4O3S2 and a molecular weight of 442.57 g/mol. Its IUPAC name is 3-[[(3S)-3-[1-benzothiophen-2-ylsulfonyl(methyl)amino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[[(3S)-3-[1-benzothiophen-2-ylsulfonyl(methyl)amino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide
PubChem CID22883581
Molecular FormulaC21H22N4O3S2
Molecular Weight442.57 g/mol
Exact Mass442.11
IUPAC Name3-[[(3S)-3-[1-benzothiophen-2-ylsulfonyl(methyl)amino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CN2CC[C@H](N(C)S(=O)(=O)c3cc4ccccc4s3)C2=O)c1
InChIInChI=1S/C21H22N4O3S2/c1-24(30(27,28)19-12-15-6-2-3-8-18(15)29-19)17-9-10-25(21(17)26)13-14-5-4-7-16(11-14)20(22)23/h2-8,11-12,17H,9-10,13H2,1H3,(H3,22,23)/t17-/m0/s1
InChIKeyQWCGRQCYXMKVFB-KRWDZBQOSA-N
XLogP2.61
TPSA107.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-[[3-[(6-chloro-1-benzothiophen-2-yl)sulfonyl-methylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid
CID 18936125
3-[[3-[(4-chloro-1-benzothiophen-2-yl)sulfonyl-methylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid
CID 18936129
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
3-[[(3S)-3-[benzyl-(7-methoxynaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide
CID 10721219
3-[[(3S)-3-[(7-methoxynaphthalen-2-yl)sulfonyl-(thiophen-3-ylmethyl)amino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide
CID 11800766
2-[[(3S)-1-[(3-carbamimidoylphenyl)methyl]-2-oxopyrrolidin-3-yl]-(7-methoxynaphthalen-2-yl)sulfonylamino]-N,N-dimethylacetamide
CID 18392280
3-[[(3S)-3-[(2-ethenylphenyl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide
CID 174379603
3-[[(3S)-2-oxo-3-(thieno[3,2-b]pyridin-2-ylsulfonylamino)pyrrolidin-1-yl]methyl]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)
CID 22883584
3-[[(3S)-3-[[5-(2-methoxypyrimidin-4-yl)thiophen-2-yl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide
CID 10767268
3-[[(3S)-2-oxo-3-[(5-pyridin-3-ylthiophen-2-yl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide
CID 10527751
3-[[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide
CID 15871024
3-[[(3S)-3-[(naphthalen-2-ylsulfonylamino)methyl]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid
CID 67366591

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-3-[1-benzothiophen-2-ylsulfonyl(methyl)amino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide?
The IUPAC name of 3-[[(3S)-3-[1-benzothiophen-2-ylsulfonyl(methyl)amino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide (CID 22883581) is 3-[[(3S)-3-[1-benzothiophen-2-ylsulfonyl(methyl)amino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-[[(3S)-3-[1-benzothiophen-2-ylsulfonyl(methyl)amino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide?
The canonical SMILES for 3-[[(3S)-3-[1-benzothiophen-2-ylsulfonyl(methyl)amino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(CN2CC[C@H](N(C)S(=O)(=O)c3cc4ccccc4s3)C2=O)c1.
What is the InChIKey of 3-[[(3S)-3-[1-benzothiophen-2-ylsulfonyl(methyl)amino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide?
The InChIKey is QWCGRQCYXMKVFB-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22N4O3S2/c1-24(30(27,28)19-12-15-6-2-3-8-18(15)29-19)17-9-10-25(21(17)26)13-14-5-4-7-16(11-14)20(22)23/h2-8,11-12,17H,9-10,13H2,1H3,(H3,22,23)/t17-/m0/s1.
What are the key properties of 3-[[(3S)-3-[1-benzothiophen-2-ylsulfonyl(methyl)amino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide?
3-[[(3S)-3-[1-benzothiophen-2-ylsulfonyl(methyl)amino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide has a molecular weight of 442.57 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-3-[1-benzothiophen-2-ylsulfonyl(methyl)amino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide is sourced from PubChem (CID 22883581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).