[3-[[(3S)-3-[(4,6-dichloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]phenyl]iminomethylcarbamic acid

C21H18Cl2N4O5S2 — CID 135985136

About [3-[[(3S)-3-[(4,6-dichloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]phenyl]iminomethylcarbamic acid

[3-[[(3S)-3-[(4,6-dichloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]phenyl]iminomethylcarbamic acid (PubChem CID 135985136) has the molecular formula C21H18Cl2N4O5S2 and a molecular weight of 541.44 g/mol. Its IUPAC name is [3-[[(3S)-3-[(4,6-dichloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]phenyl]iminomethylcarbamic acid.

Molecular Properties

• Compound Name: [3-[[(3S)-3-[(4,6-dichloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]phenyl]iminomethylcarbamic acid
• PubChem CID: 135985136
• Molecular Formula: C21H18Cl2N4O5S2
• Molecular Weight: 541.44 g/mol
• Exact Mass: 540.01
• IUPAC Name: [3-[[(3S)-3-[(4,6-dichloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]phenyl]iminomethylcarbamic acid
• SMILES: O=C(O)N/C=N/c1cccc(CN2CC[C@H](NS(=O)(=O)c3cc4c(Cl)cc(Cl)cc4s3)C2=O)c1
• InChI: InChI=1S/C21H18Cl2N4O5S2/c22-13-7-16(23)15-9-19(33-18(15)8-13)34(31,32)26-17-4-5-27(20(17)28)10-12-2-1-3-14(6-12)24-11-25-21(29)30/h1-3,6-9,11,17,26H,4-5,10H2,(H,24,25)(H,29,30)/t17-/m0/s1
• InChIKey: GJEARRJVICAUAH-KRWDZBQOSA-N
• XLogP: 4.21
• TPSA: 128.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.44
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[(3S)-3-[(4,6-dichloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]phenyl]iminomethylcarbamic acid?

The IUPAC name of [3-[[(3S)-3-[(4,6-dichloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]phenyl]iminomethylcarbamic acid (CID 135985136) is [3-[[(3S)-3-[(4,6-dichloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]phenyl]iminomethylcarbamic acid.

What is the SMILES notation for [3-[[(3S)-3-[(4,6-dichloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]phenyl]iminomethylcarbamic acid?

The canonical SMILES for [3-[[(3S)-3-[(4,6-dichloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]phenyl]iminomethylcarbamic acid is O=C(O)N/C=N/c1cccc(CN2CC[C@H](NS(=O)(=O)c3cc4c(Cl)cc(Cl)cc4s3)C2=O)c1.

What is the InChIKey of [3-[[(3S)-3-[(4,6-dichloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]phenyl]iminomethylcarbamic acid?

The InChIKey is GJEARRJVICAUAH-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H18Cl2N4O5S2/c22-13-7-16(23)15-9-19(33-18(15)8-13)34(31,32)26-17-4-5-27(20(17)28)10-12-2-1-3-14(6-12)24-11-25-21(29)30/h1-3,6-9,11,17,26H,4-5,10H2,(H,24,25)(H,29,30)/t17-/m0/s1.

What are the key properties of [3-[[(3S)-3-[(4,6-dichloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]phenyl]iminomethylcarbamic acid?

[3-[[(3S)-3-[(4,6-dichloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]phenyl]iminomethylcarbamic acid has a molecular weight of 541.44 g/mol, XLogP of 4.21, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[(3S)-3-[(4,6-dichloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]phenyl]iminomethylcarbamic acid is sourced from PubChem (CID 135985136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).