5,5-dimethyl-3-[3-oxo-3-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propyl]imidazolidine-2,4-dione

C19H21N3O3S2 — CID 9075820

About 5,5-dimethyl-3-[3-oxo-3-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propyl]imidazolidine-2,4-dione

5,5-dimethyl-3-[3-oxo-3-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propyl]imidazolidine-2,4-dione (PubChem CID 9075820) has the molecular formula C19H21N3O3S2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 5,5-dimethyl-3-[3-oxo-3-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5,5-dimethyl-3-[3-oxo-3-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propyl]imidazolidine-2,4-dione
• PubChem CID: 9075820
• Molecular Formula: C19H21N3O3S2
• Molecular Weight: 403.53 g/mol
• Exact Mass: 403.10
• IUPAC Name: 5,5-dimethyl-3-[3-oxo-3-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propyl]imidazolidine-2,4-dione
• SMILES: CC1(C)NC(=O)N(CCC(=O)N2CCc3sccc3[C@H]2c2cccs2)C1=O
• InChI: InChI=1S/C19H21N3O3S2/c1-19(2)17(24)22(18(25)20-19)9-6-15(23)21-8-5-13-12(7-11-27-13)16(21)14-4-3-10-26-14/h3-4,7,10-11,16H,5-6,8-9H2,1-2H3,(H,20,25)/t16-/m0/s1
• InChIKey: OBEDETRBGHZQRM-INIZCTEOSA-N
• XLogP: 3.00
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.53
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-[3-oxo-3-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propyl]imidazolidine-2,4-dione?

The IUPAC name of 5,5-dimethyl-3-[3-oxo-3-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propyl]imidazolidine-2,4-dione (CID 9075820) is 5,5-dimethyl-3-[3-oxo-3-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propyl]imidazolidine-2,4-dione.

What is the SMILES notation for 5,5-dimethyl-3-[3-oxo-3-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propyl]imidazolidine-2,4-dione?

The canonical SMILES for 5,5-dimethyl-3-[3-oxo-3-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propyl]imidazolidine-2,4-dione is CC1(C)NC(=O)N(CCC(=O)N2CCc3sccc3[C@H]2c2cccs2)C1=O.

What is the InChIKey of 5,5-dimethyl-3-[3-oxo-3-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propyl]imidazolidine-2,4-dione?

The InChIKey is OBEDETRBGHZQRM-INIZCTEOSA-N. The full InChI is InChI=1S/C19H21N3O3S2/c1-19(2)17(24)22(18(25)20-19)9-6-15(23)21-8-5-13-12(7-11-27-13)16(21)14-4-3-10-26-14/h3-4,7,10-11,16H,5-6,8-9H2,1-2H3,(H,20,25)/t16-/m0/s1.

What are the key properties of 5,5-dimethyl-3-[3-oxo-3-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propyl]imidazolidine-2,4-dione?

5,5-dimethyl-3-[3-oxo-3-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propyl]imidazolidine-2,4-dione has a molecular weight of 403.53 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5-dimethyl-3-[3-oxo-3-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propyl]imidazolidine-2,4-dione is sourced from PubChem (CID 9075820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).