S-(propylamino) N-[[3-[(5-chloro-2-methoxybenzoyl)amino]-7-methoxy-3,4-dihydro-2H-chromen-6-yl]sulfonyl]carbamothioate

C22H26ClN3O7S2 — CID 22100468

About S-(propylamino) N-[[3-[(5-chloro-2-methoxybenzoyl)amino]-7-methoxy-3,4-dihydro-2H-chromen-6-yl]sulfonyl]carbamothioate

S-(propylamino) N-[[3-[(5-chloro-2-methoxybenzoyl)amino]-7-methoxy-3,4-dihydro-2H-chromen-6-yl]sulfonyl]carbamothioate (PubChem CID 22100468) has the molecular formula C22H26ClN3O7S2 and a molecular weight of 544.05 g/mol. Its IUPAC name is S-(propylamino) N-[[3-[(5-chloro-2-methoxybenzoyl)amino]-7-methoxy-3,4-dihydro-2H-chromen-6-yl]sulfonyl]carbamothioate.

Molecular Properties

• Compound Name: S-(propylamino) N-[[3-[(5-chloro-2-methoxybenzoyl)amino]-7-methoxy-3,4-dihydro-2H-chromen-6-yl]sulfonyl]carbamothioate
• PubChem CID: 22100468
• Molecular Formula: C22H26ClN3O7S2
• Molecular Weight: 544.05 g/mol
• Exact Mass: 543.09
• IUPAC Name: S-(propylamino) N-[[3-[(5-chloro-2-methoxybenzoyl)amino]-7-methoxy-3,4-dihydro-2H-chromen-6-yl]sulfonyl]carbamothioate
• SMILES: CCCNSC(=O)NS(=O)(=O)c1cc2c(cc1OC)OCC(NC(=O)c1cc(Cl)ccc1OC)C2
• InChI: InChI=1S/C22H26ClN3O7S2/c1-4-7-24-34-22(28)26-35(29,30)20-9-13-8-15(12-33-18(13)11-19(20)32-3)25-21(27)16-10-14(23)5-6-17(16)31-2/h5-6,9-11,15,24H,4,7-8,12H2,1-3H3,(H,25,27)(H,26,28)
• InChIKey: VAGDKLUVJWSSPZ-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 132.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.05
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-(propylamino) N-[[3-[(5-chloro-2-methoxybenzoyl)amino]-7-methoxy-3,4-dihydro-2H-chromen-6-yl]sulfonyl]carbamothioate?

The IUPAC name of S-(propylamino) N-[[3-[(5-chloro-2-methoxybenzoyl)amino]-7-methoxy-3,4-dihydro-2H-chromen-6-yl]sulfonyl]carbamothioate (CID 22100468) is S-(propylamino) N-[[3-[(5-chloro-2-methoxybenzoyl)amino]-7-methoxy-3,4-dihydro-2H-chromen-6-yl]sulfonyl]carbamothioate.

What is the SMILES notation for S-(propylamino) N-[[3-[(5-chloro-2-methoxybenzoyl)amino]-7-methoxy-3,4-dihydro-2H-chromen-6-yl]sulfonyl]carbamothioate?

The canonical SMILES for S-(propylamino) N-[[3-[(5-chloro-2-methoxybenzoyl)amino]-7-methoxy-3,4-dihydro-2H-chromen-6-yl]sulfonyl]carbamothioate is CCCNSC(=O)NS(=O)(=O)c1cc2c(cc1OC)OCC(NC(=O)c1cc(Cl)ccc1OC)C2.

What is the InChIKey of S-(propylamino) N-[[3-[(5-chloro-2-methoxybenzoyl)amino]-7-methoxy-3,4-dihydro-2H-chromen-6-yl]sulfonyl]carbamothioate?

The InChIKey is VAGDKLUVJWSSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O7S2/c1-4-7-24-34-22(28)26-35(29,30)20-9-13-8-15(12-33-18(13)11-19(20)32-3)25-21(27)16-10-14(23)5-6-17(16)31-2/h5-6,9-11,15,24H,4,7-8,12H2,1-3H3,(H,25,27)(H,26,28).

What are the key properties of S-(propylamino) N-[[3-[(5-chloro-2-methoxybenzoyl)amino]-7-methoxy-3,4-dihydro-2H-chromen-6-yl]sulfonyl]carbamothioate?

S-(propylamino) N-[[3-[(5-chloro-2-methoxybenzoyl)amino]-7-methoxy-3,4-dihydro-2H-chromen-6-yl]sulfonyl]carbamothioate has a molecular weight of 544.05 g/mol, XLogP of 3.14, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for S-(propylamino) N-[[3-[(5-chloro-2-methoxybenzoyl)amino]-7-methoxy-3,4-dihydro-2H-chromen-6-yl]sulfonyl]carbamothioate is sourced from PubChem (CID 22100468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).