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

C24H33N3O3S — CID 93171855

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

1-[(2R)-butan-2-yl]-1-[2-oxo-2-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-3-propylurea (PubChem CID 93171855) has the molecular formula C24H33N3O3S and a molecular weight of 443.61 g/mol. Its IUPAC name is 1-[(2R)-butan-2-yl]-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)-butan-2-yl]-1-[2-oxo-2-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-3-propylurea
• PubChem CID: 93171855
• Molecular Formula: C24H33N3O3S
• Molecular Weight: 443.61 g/mol
• Exact Mass: 443.22
• IUPAC Name: 1-[(2R)-butan-2-yl]-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@H](C)CC
• InChI: InChI=1S/C24H33N3O3S/c1-4-13-25-24(29)27(18(3)5-2)16-23(28)26-14-11-22-20(12-15-31-22)21(26)17-30-19-9-7-6-8-10-19/h6-10,12,15,18,21H,4-5,11,13-14,16-17H2,1-3H3,(H,25,29)/t18-,21-/m1/s1
• InChIKey: FIAXRDHXOBODSL-WIYYLYMNSA-N
• XLogP: 4.47
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.61
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-butan-2-yl]-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)-butan-2-yl]-1-[2-oxo-2-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-3-propylurea (CID 93171855) is 1-[(2R)-butan-2-yl]-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)-butan-2-yl]-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)-butan-2-yl]-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@H](C)CC.

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

The InChIKey is FIAXRDHXOBODSL-WIYYLYMNSA-N. The full InChI is InChI=1S/C24H33N3O3S/c1-4-13-25-24(29)27(18(3)5-2)16-23(28)26-14-11-22-20(12-15-31-22)21(26)17-30-19-9-7-6-8-10-19/h6-10,12,15,18,21H,4-5,11,13-14,16-17H2,1-3H3,(H,25,29)/t18-,21-/m1/s1.

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

1-[(2R)-butan-2-yl]-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 443.61 g/mol, XLogP of 4.47, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-butan-2-yl]-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 93171855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).