3-[[(3S)-3-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]-4-hydroxybenzenecarboximidamide

C20H19ClN4O4S3 — CID 139831102

About 3-[[(3S)-3-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]-4-hydroxybenzenecarboximidamide

3-[[(3S)-3-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]-4-hydroxybenzenecarboximidamide (PubChem CID 139831102) has the molecular formula C20H19ClN4O4S3 and a molecular weight of 511.05 g/mol. Its IUPAC name is 3-[[(3S)-3-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]-4-hydroxybenzenecarboximidamide.

Molecular Properties

• Compound Name: 3-[[(3S)-3-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]-4-hydroxybenzenecarboximidamide
• PubChem CID: 139831102
• Molecular Formula: C20H19ClN4O4S3
• Molecular Weight: 511.05 g/mol
• Exact Mass: 510.03
• IUPAC Name: 3-[[(3S)-3-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]-4-hydroxybenzenecarboximidamide
• SMILES: [H]/N=C(\N)c1ccc(O)c(CN2CC[C@H](NS(=O)(=O)c3ccc(-c4ccc(Cl)s4)s3)C2=O)c1
• InChI: InChI=1S/C20H19ClN4O4S3/c21-17-5-3-15(30-17)16-4-6-18(31-16)32(28,29)24-13-7-8-25(20(13)27)10-12-9-11(19(22)23)1-2-14(12)26/h1-6,9,13,24,26H,7-8,10H2,(H3,22,23)/t13-/m0/s1
• InChIKey: OVHIRBLCDWVBBC-ZDUSSCGKSA-N
• XLogP: 3.20
• TPSA: 136.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.05
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]-4-hydroxybenzenecarboximidamide?

The IUPAC name of 3-[[(3S)-3-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]-4-hydroxybenzenecarboximidamide (CID 139831102) is 3-[[(3S)-3-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]-4-hydroxybenzenecarboximidamide.

What is the SMILES notation for 3-[[(3S)-3-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]-4-hydroxybenzenecarboximidamide?

The canonical SMILES for 3-[[(3S)-3-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]-4-hydroxybenzenecarboximidamide is [H]/N=C(\N)c1ccc(O)c(CN2CC[C@H](NS(=O)(=O)c3ccc(-c4ccc(Cl)s4)s3)C2=O)c1.

What is the InChIKey of 3-[[(3S)-3-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]-4-hydroxybenzenecarboximidamide?

The InChIKey is OVHIRBLCDWVBBC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H19ClN4O4S3/c21-17-5-3-15(30-17)16-4-6-18(31-16)32(28,29)24-13-7-8-25(20(13)27)10-12-9-11(19(22)23)1-2-14(12)26/h1-6,9,13,24,26H,7-8,10H2,(H3,22,23)/t13-/m0/s1.

What are the key properties of 3-[[(3S)-3-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]-4-hydroxybenzenecarboximidamide?

3-[[(3S)-3-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]-4-hydroxybenzenecarboximidamide has a molecular weight of 511.05 g/mol, XLogP of 3.20, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(3S)-3-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]-4-hydroxybenzenecarboximidamide is sourced from PubChem (CID 139831102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).