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

C27H39N3O3S — CID 93171405

About 1-[(2R)-butan-2-yl]-1-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-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-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-3-propylurea (PubChem CID 93171405) has the molecular formula C27H39N3O3S and a molecular weight of 485.69 g/mol. Its IUPAC name is 1-[(2R)-butan-2-yl]-1-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-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-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-3-propylurea
• PubChem CID: 93171405
• Molecular Formula: C27H39N3O3S
• Molecular Weight: 485.69 g/mol
• Exact Mass: 485.27
• IUPAC Name: 1-[(2R)-butan-2-yl]-1-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-3-propylurea
• SMILES: CCCNC(=O)N(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C(C)C)cc1)[C@H](C)CC
• InChI: InChI=1S/C27H39N3O3S/c1-6-14-28-27(32)30(20(5)7-2)17-26(31)29-15-12-25-23(13-16-34-25)24(29)18-33-22-10-8-21(9-11-22)19(3)4/h8-11,13,16,19-20,24H,6-7,12,14-15,17-18H2,1-5H3,(H,28,32)/t20-,24-/m1/s1
• InChIKey: DUCRWLRHMAFSOB-HYBUGGRVSA-N
• XLogP: 5.60
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.69
LogP ≤ 5	5.60
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-[(4-propan-2-ylphenoxy)methyl]-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-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-3-propylurea (CID 93171405) is 1-[(2R)-butan-2-yl]-1-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-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-[(4-propan-2-ylphenoxy)methyl]-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-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-3-propylurea is CCCNC(=O)N(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C(C)C)cc1)[C@H](C)CC.

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

The InChIKey is DUCRWLRHMAFSOB-HYBUGGRVSA-N. The full InChI is InChI=1S/C27H39N3O3S/c1-6-14-28-27(32)30(20(5)7-2)17-26(31)29-15-12-25-23(13-16-34-25)24(29)18-33-22-10-8-21(9-11-22)19(3)4/h8-11,13,16,19-20,24H,6-7,12,14-15,17-18H2,1-5H3,(H,28,32)/t20-,24-/m1/s1.

What are the key properties of 1-[(2R)-butan-2-yl]-1-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-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-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-3-propylurea has a molecular weight of 485.69 g/mol, XLogP of 5.60, 10 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-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-3-propylurea is sourced from PubChem (CID 93171405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).