1-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea

C17H27N3O2S — CID 129432203

About 1-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea

1-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea (PubChem CID 129432203) has the molecular formula C17H27N3O2S and a molecular weight of 337.49 g/mol. Its IUPAC name is 1-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea.

Molecular Properties

• Compound Name: 1-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea
• PubChem CID: 129432203
• Molecular Formula: C17H27N3O2S
• Molecular Weight: 337.49 g/mol
• Exact Mass: 337.18
• IUPAC Name: 1-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea
• SMILES: CN(C)[C@H](CNC(=O)N[C@@H]1[C@H]2CCO[C@@H]2C1(C)C)c1ccsc1
• InChI: InChI=1S/C17H27N3O2S/c1-17(2)14(12-5-7-22-15(12)17)19-16(21)18-9-13(20(3)4)11-6-8-23-10-11/h6,8,10,12-15H,5,7,9H2,1-4H3,(H2,18,19,21)/t12-,13-,14-,15+/m1/s1
• InChIKey: MQJLRZCUHNNHGO-TUVASFSCSA-N
• XLogP: 2.46
• TPSA: 53.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	337.49
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea?

The IUPAC name of 1-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea (CID 129432203) is 1-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea.

What is the SMILES notation for 1-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea?

The canonical SMILES for 1-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea is CN(C)[C@H](CNC(=O)N[C@@H]1[C@H]2CCO[C@@H]2C1(C)C)c1ccsc1.

What is the InChIKey of 1-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea?

The InChIKey is MQJLRZCUHNNHGO-TUVASFSCSA-N. The full InChI is InChI=1S/C17H27N3O2S/c1-17(2)14(12-5-7-22-15(12)17)19-16(21)18-9-13(20(3)4)11-6-8-23-10-11/h6,8,10,12-15H,5,7,9H2,1-4H3,(H2,18,19,21)/t12-,13-,14-,15+/m1/s1.

What are the key properties of 1-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea?

1-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea has a molecular weight of 337.49 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea is sourced from PubChem (CID 129432203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).