1-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea

C16H28N4O2S — CID 97060514

About 1-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea

1-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea (PubChem CID 97060514) has the molecular formula C16H28N4O2S and a molecular weight of 340.49 g/mol. Its IUPAC name is 1-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea.

Molecular Properties

• Compound Name: 1-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
• PubChem CID: 97060514
• Molecular Formula: C16H28N4O2S
• Molecular Weight: 340.49 g/mol
• Exact Mass: 340.19
• IUPAC Name: 1-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
• SMILES: COCCN1CC[C@@H](NC(=O)NC[C@@H](c2cccs2)N(C)C)C1
• InChI: InChI=1S/C16H28N4O2S/c1-19(2)14(15-5-4-10-23-15)11-17-16(21)18-13-6-7-20(12-13)8-9-22-3/h4-5,10,13-14H,6-9,11-12H2,1-3H3,(H2,17,18,21)/t13-,14+/m1/s1
• InChIKey: VLWZIGXISQTTJI-KGLIPLIRSA-N
• XLogP: 1.37
• TPSA: 56.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	340.49
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?

The IUPAC name of 1-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea (CID 97060514) is 1-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea.

What is the SMILES notation for 1-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?

The canonical SMILES for 1-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea is COCCN1CC[C@@H](NC(=O)NC[C@@H](c2cccs2)N(C)C)C1.

What is the InChIKey of 1-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?

The InChIKey is VLWZIGXISQTTJI-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H28N4O2S/c1-19(2)14(15-5-4-10-23-15)11-17-16(21)18-13-6-7-20(12-13)8-9-22-3/h4-5,10,13-14H,6-9,11-12H2,1-3H3,(H2,17,18,21)/t13-,14+/m1/s1.

What are the key properties of 1-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?

1-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea has a molecular weight of 340.49 g/mol, XLogP of 1.37, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 97060514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).