1-(2-methoxyethyl)-1-[2-oxo-2-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-3-propylurea

C23H31N3O4S — CID 93171821

About 1-(2-methoxyethyl)-1-[2-oxo-2-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-3-propylurea

1-(2-methoxyethyl)-1-[2-oxo-2-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-3-propylurea (PubChem CID 93171821) has the molecular formula C23H31N3O4S and a molecular weight of 445.59 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-1-[2-oxo-2-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-3-propylurea.

Molecular Properties

• Compound Name: 1-(2-methoxyethyl)-1-[2-oxo-2-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-3-propylurea
• PubChem CID: 93171821
• Molecular Formula: C23H31N3O4S
• Molecular Weight: 445.59 g/mol
• Exact Mass: 445.20
• IUPAC Name: 1-(2-methoxyethyl)-1-[2-oxo-2-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-3-propylurea
• SMILES: CCCNC(=O)N(CCOC)CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1
• InChI: InChI=1S/C23H31N3O4S/c1-3-11-24-23(28)25(13-14-29-2)16-22(27)26-12-9-21-19(10-15-31-21)20(26)17-30-18-7-5-4-6-8-18/h4-8,10,15,20H,3,9,11-14,16-17H2,1-2H3,(H,24,28)/t20-/m1/s1
• InChIKey: ZNDVDFNDVGNTDI-HXUWFJFHSA-N
• XLogP: 3.32
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.59
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-1-[2-oxo-2-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-3-propylurea?

The IUPAC name of 1-(2-methoxyethyl)-1-[2-oxo-2-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-3-propylurea (CID 93171821) is 1-(2-methoxyethyl)-1-[2-oxo-2-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-3-propylurea.

What is the SMILES notation for 1-(2-methoxyethyl)-1-[2-oxo-2-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-3-propylurea?

The canonical SMILES for 1-(2-methoxyethyl)-1-[2-oxo-2-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-3-propylurea is CCCNC(=O)N(CCOC)CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1.

What is the InChIKey of 1-(2-methoxyethyl)-1-[2-oxo-2-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-3-propylurea?

The InChIKey is ZNDVDFNDVGNTDI-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H31N3O4S/c1-3-11-24-23(28)25(13-14-29-2)16-22(27)26-12-9-21-19(10-15-31-21)20(26)17-30-18-7-5-4-6-8-18/h4-8,10,15,20H,3,9,11-14,16-17H2,1-2H3,(H,24,28)/t20-/m1/s1.

What are the key properties of 1-(2-methoxyethyl)-1-[2-oxo-2-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-3-propylurea?

1-(2-methoxyethyl)-1-[2-oxo-2-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-3-propylurea has a molecular weight of 445.59 g/mol, XLogP of 3.32, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-methoxyethyl)-1-[2-oxo-2-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-3-propylurea is sourced from PubChem (CID 93171821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).