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

C25H33N3O4S — CID 93171877

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

1-[[(2R)-oxolan-2-yl]methyl]-1-[2-oxo-2-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-3-propylurea (PubChem CID 93171877) has the molecular formula C25H33N3O4S and a molecular weight of 471.62 g/mol. Its IUPAC name is 1-[[(2R)-oxolan-2-yl]methyl]-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-[[(2R)-oxolan-2-yl]methyl]-1-[2-oxo-2-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-3-propylurea
• PubChem CID: 93171877
• Molecular Formula: C25H33N3O4S
• Molecular Weight: 471.62 g/mol
• Exact Mass: 471.22
• IUPAC Name: 1-[[(2R)-oxolan-2-yl]methyl]-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(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1)C[C@H]1CCCO1
• InChI: InChI=1S/C25H33N3O4S/c1-2-12-26-25(30)27(16-20-9-6-14-31-20)17-24(29)28-13-10-23-21(11-15-33-23)22(28)18-32-19-7-4-3-5-8-19/h3-5,7-8,11,15,20,22H,2,6,9-10,12-14,16-18H2,1H3,(H,26,30)/t20-,22-/m1/s1
• InChIKey: BKDPAYNOTYWUKM-IFMALSPDSA-N
• XLogP: 3.85
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.62
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-oxolan-2-yl]methyl]-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-[[(2R)-oxolan-2-yl]methyl]-1-[2-oxo-2-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-3-propylurea (CID 93171877) is 1-[[(2R)-oxolan-2-yl]methyl]-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-[[(2R)-oxolan-2-yl]methyl]-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-[[(2R)-oxolan-2-yl]methyl]-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(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1)C[C@H]1CCCO1.

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

The InChIKey is BKDPAYNOTYWUKM-IFMALSPDSA-N. The full InChI is InChI=1S/C25H33N3O4S/c1-2-12-26-25(30)27(16-20-9-6-14-31-20)17-24(29)28-13-10-23-21(11-15-33-23)22(28)18-32-19-7-4-3-5-8-19/h3-5,7-8,11,15,20,22H,2,6,9-10,12-14,16-18H2,1H3,(H,26,30)/t20-,22-/m1/s1.

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

1-[[(2R)-oxolan-2-yl]methyl]-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 471.62 g/mol, XLogP of 3.85, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2R)-oxolan-2-yl]methyl]-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 93171877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).