2-[5-[[(6-carbamimidoyl-1-benzothiophene-2-carbonyl)amino]methyl]-2-oxopyrrolidin-3-yl]acetic acid

C17H18N4O4S — CID 139679323

IUPAC2-[5-[[(6-carbamimidoyl-1-benzothiophene-2-carbonyl)amino]methyl]-2-oxopyrrolidin-3-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc2cc(C(=O)NCC3CC(CC(=O)O)C(=O)N3)sc2c1
InChIInChI=1S/C17H18N4O4S/c18-15(19)9-2-1-8-4-13(26-12(8)5-9)17(25)20-7-11-3-10(6-14(22)23)16(24)21-11/h1-2,4-5,10-11H,3,6-7H2,(H3,18,19)(H,20,25)(H,21,24)(H,22,23)
InChIKeyNDZSZXBDFIRSJZ-UHFFFAOYSA-N
MW374.42 g/mol
LogP0.89
Rot. Bonds6

About 2-[5-[[(6-carbamimidoyl-1-benzothiophene-2-carbonyl)amino]methyl]-2-oxopyrrolidin-3-yl]acetic acid

2-[5-[[(6-carbamimidoyl-1-benzothiophene-2-carbonyl)amino]methyl]-2-oxopyrrolidin-3-yl]acetic acid (PubChem CID 139679323) has the molecular formula C17H18N4O4S and a molecular weight of 374.42 g/mol. Its IUPAC name is 2-[5-[[(6-carbamimidoyl-1-benzothiophene-2-carbonyl)amino]methyl]-2-oxopyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[(6-carbamimidoyl-1-benzothiophene-2-carbonyl)amino]methyl]-2-oxopyrrolidin-3-yl]acetic acid
PubChem CID139679323
Molecular FormulaC17H18N4O4S
Molecular Weight374.42 g/mol
Exact Mass374.10
IUPAC Name2-[5-[[(6-carbamimidoyl-1-benzothiophene-2-carbonyl)amino]methyl]-2-oxopyrrolidin-3-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc2cc(C(=O)NCC3CC(CC(=O)O)C(=O)N3)sc2c1
InChIInChI=1S/C17H18N4O4S/c18-15(19)9-2-1-8-4-13(26-12(8)5-9)17(25)20-7-11-3-10(6-14(22)23)16(24)21-11/h1-2,4-5,10-11H,3,6-7H2,(H3,18,19)(H,20,25)(H,21,24)(H,22,23)
InChIKeyNDZSZXBDFIRSJZ-UHFFFAOYSA-N
XLogP0.89
TPSA145.37 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 50.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[5-[[(6-carbamimidoyl-1-benzothiophene-2-carbonyl)amino]methyl]-2-oxopyrrolidin-3-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[5-[[(6-carbamimidoyl-1-methylindole-2-carbonyl)amino]methyl]-2-oxopyrrolidin-3-yl]acetic acid
CID 139679310
2-[(3S,5S)-5-[2-[(6-carbamimidoylnaphthalene-2-carbonyl)-ethylamino]ethyl]-2-oxopyrrolidin-3-yl]acetic acid
CID 22863623
methyl 2-[(3S,5S)-5-[[[3-(4-carbamimidoylphenyl)-6-oxo-1H-pyridazine-5-carbonyl]amino]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride
CID 22856567
2-[(3S,5S)-5-[(7-carbamimidoyl-9,10-dihydrophenanthren-2-yl)oxymethyl]-2-oxopyrrolidin-3-yl]acetic acid
CID 56998147
methyl 2-[(3S,5S)-5-[[[(3aS,6aR)-5-(4-carbamimidoylphenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]amino]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride
CID 22863961
methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)-2-methoxyphenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride
CID 22863714
2-[(3S,5S)-5-[[4-(5-carbamimidoylpyrazin-2-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetic acid
CID 57262238
N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-6-[(Z)-N'-hydroxycarbamimidoyl]-1-benzothiophene-2-carboxamide
CID 172986379
methyl 2-[(3S,5S)-5-[[[1-(4-carbamimidoylphenyl)piperidin-4-yl]-methylamino]methyl]-2-oxopyrrolidin-3-yl]acetate
CID 22856611
methyl 2-[(3S,5S)-5-[[[5-(4-carbamimidoylphenyl)pyrazin-2-yl]-methylamino]methyl]-2-oxopyrrolidin-3-yl]acetate
CID 22856613
methyl 2-[(3S,5S)-5-[[4-(5-carbamimidoylpyrimidin-2-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate
CID 22856498
N-[(3-hydroxycyclopentyl)methyl]-1-benzothiophene-2-carboxamide
CID 103280071

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[(6-carbamimidoyl-1-benzothiophene-2-carbonyl)amino]methyl]-2-oxopyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[5-[[(6-carbamimidoyl-1-benzothiophene-2-carbonyl)amino]methyl]-2-oxopyrrolidin-3-yl]acetic acid (CID 139679323) is 2-[5-[[(6-carbamimidoyl-1-benzothiophene-2-carbonyl)amino]methyl]-2-oxopyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[5-[[(6-carbamimidoyl-1-benzothiophene-2-carbonyl)amino]methyl]-2-oxopyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[5-[[(6-carbamimidoyl-1-benzothiophene-2-carbonyl)amino]methyl]-2-oxopyrrolidin-3-yl]acetic acid is [H]/N=C(\N)c1ccc2cc(C(=O)NCC3CC(CC(=O)O)C(=O)N3)sc2c1.
What is the InChIKey of 2-[5-[[(6-carbamimidoyl-1-benzothiophene-2-carbonyl)amino]methyl]-2-oxopyrrolidin-3-yl]acetic acid?
The InChIKey is NDZSZXBDFIRSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4S/c18-15(19)9-2-1-8-4-13(26-12(8)5-9)17(25)20-7-11-3-10(6-14(22)23)16(24)21-11/h1-2,4-5,10-11H,3,6-7H2,(H3,18,19)(H,20,25)(H,21,24)(H,22,23).
What are the key properties of 2-[5-[[(6-carbamimidoyl-1-benzothiophene-2-carbonyl)amino]methyl]-2-oxopyrrolidin-3-yl]acetic acid?
2-[5-[[(6-carbamimidoyl-1-benzothiophene-2-carbonyl)amino]methyl]-2-oxopyrrolidin-3-yl]acetic acid has a molecular weight of 374.42 g/mol, XLogP of 0.89, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[(6-carbamimidoyl-1-benzothiophene-2-carbonyl)amino]methyl]-2-oxopyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 139679323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).