(4S)-7,7-dimethyl-1-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-4-thiophen-3-yl-3,4,6,8-tetrahydroquinoline-2,5-dione

C20H21N3O2S3 — CID 42578941

About (4S)-7,7-dimethyl-1-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-4-thiophen-3-yl-3,4,6,8-tetrahydroquinoline-2,5-dione

(4S)-7,7-dimethyl-1-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-4-thiophen-3-yl-3,4,6,8-tetrahydroquinoline-2,5-dione (PubChem CID 42578941) has the molecular formula C20H21N3O2S3 and a molecular weight of 431.61 g/mol. Its IUPAC name is (4S)-7,7-dimethyl-1-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-4-thiophen-3-yl-3,4,6,8-tetrahydroquinoline-2,5-dione.

Molecular Properties

• Compound Name: (4S)-7,7-dimethyl-1-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-4-thiophen-3-yl-3,4,6,8-tetrahydroquinoline-2,5-dione
• PubChem CID: 42578941
• Molecular Formula: C20H21N3O2S3
• Molecular Weight: 431.61 g/mol
• Exact Mass: 431.08
• IUPAC Name: (4S)-7,7-dimethyl-1-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-4-thiophen-3-yl-3,4,6,8-tetrahydroquinoline-2,5-dione
• SMILES: C=CCSc1nnc(N2C(=O)C[C@H](c3ccsc3)C3=C2CC(C)(C)CC3=O)s1
• InChI: InChI=1S/C20H21N3O2S3/c1-4-6-27-19-22-21-18(28-19)23-14-9-20(2,3)10-15(24)17(14)13(8-16(23)25)12-5-7-26-11-12/h4-5,7,11,13H,1,6,8-10H2,2-3H3/t13-/m1/s1
• InChIKey: UFQDBJPXIVEBOS-CYBMUJFWSA-N
• XLogP: 5.04
• TPSA: 63.16 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.61
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-7,7-dimethyl-1-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-4-thiophen-3-yl-3,4,6,8-tetrahydroquinoline-2,5-dione?

The IUPAC name of (4S)-7,7-dimethyl-1-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-4-thiophen-3-yl-3,4,6,8-tetrahydroquinoline-2,5-dione (CID 42578941) is (4S)-7,7-dimethyl-1-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-4-thiophen-3-yl-3,4,6,8-tetrahydroquinoline-2,5-dione.

What is the SMILES notation for (4S)-7,7-dimethyl-1-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-4-thiophen-3-yl-3,4,6,8-tetrahydroquinoline-2,5-dione?

The canonical SMILES for (4S)-7,7-dimethyl-1-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-4-thiophen-3-yl-3,4,6,8-tetrahydroquinoline-2,5-dione is C=CCSc1nnc(N2C(=O)C[C@H](c3ccsc3)C3=C2CC(C)(C)CC3=O)s1.

What is the InChIKey of (4S)-7,7-dimethyl-1-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-4-thiophen-3-yl-3,4,6,8-tetrahydroquinoline-2,5-dione?

The InChIKey is UFQDBJPXIVEBOS-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H21N3O2S3/c1-4-6-27-19-22-21-18(28-19)23-14-9-20(2,3)10-15(24)17(14)13(8-16(23)25)12-5-7-26-11-12/h4-5,7,11,13H,1,6,8-10H2,2-3H3/t13-/m1/s1.

What are the key properties of (4S)-7,7-dimethyl-1-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-4-thiophen-3-yl-3,4,6,8-tetrahydroquinoline-2,5-dione?

(4S)-7,7-dimethyl-1-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-4-thiophen-3-yl-3,4,6,8-tetrahydroquinoline-2,5-dione has a molecular weight of 431.61 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-7,7-dimethyl-1-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-4-thiophen-3-yl-3,4,6,8-tetrahydroquinoline-2,5-dione is sourced from PubChem (CID 42578941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).