4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]benzamide

C23H18N4O5S3 — CID 3466044

About 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]benzamide

4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]benzamide (PubChem CID 3466044) has the molecular formula C23H18N4O5S3 and a molecular weight of 526.62 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]benzamide
• PubChem CID: 3466044
• Molecular Formula: C23H18N4O5S3
• Molecular Weight: 526.62 g/mol
• Exact Mass: 526.04
• IUPAC Name: 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]benzamide
• SMILES: O=C(Nc1nc(-c2cc([N+](=O)[O-])cs2)cs1)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1
• InChI: InChI=1S/C23H18N4O5S3/c28-22(25-23-24-19(14-34-23)21-12-17(13-33-21)27(29)30)16-7-9-18(10-8-16)35(31,32)26-11-3-5-15-4-1-2-6-20(15)26/h1-2,4,6-10,12-14H,3,5,11H2,(H,24,25,28)
• InChIKey: AMFZHMROHVNSJM-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 122.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.62
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]benzamide?

The IUPAC name of 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]benzamide (CID 3466044) is 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]benzamide.

What is the SMILES notation for 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]benzamide?

The canonical SMILES for 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]benzamide is O=C(Nc1nc(-c2cc([N+](=O)[O-])cs2)cs1)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1.

What is the InChIKey of 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]benzamide?

The InChIKey is AMFZHMROHVNSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O5S3/c28-22(25-23-24-19(14-34-23)21-12-17(13-33-21)27(29)30)16-7-9-18(10-8-16)35(31,32)26-11-3-5-15-4-1-2-6-20(15)26/h1-2,4,6-10,12-14H,3,5,11H2,(H,24,25,28).

What are the key properties of 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]benzamide?

4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 526.62 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 3466044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).