1-[(2R)-butan-2-yl]-3-tert-butyl-1-[2-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea

C25H34FN3O3S — CID 93172223

About 1-[(2R)-butan-2-yl]-3-tert-butyl-1-[2-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea

1-[(2R)-butan-2-yl]-3-tert-butyl-1-[2-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea (PubChem CID 93172223) has the molecular formula C25H34FN3O3S and a molecular weight of 475.63 g/mol. Its IUPAC name is 1-[(2R)-butan-2-yl]-3-tert-butyl-1-[2-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea.

Molecular Properties

• Compound Name: 1-[(2R)-butan-2-yl]-3-tert-butyl-1-[2-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea
• PubChem CID: 93172223
• Molecular Formula: C25H34FN3O3S
• Molecular Weight: 475.63 g/mol
• Exact Mass: 475.23
• IUPAC Name: 1-[(2R)-butan-2-yl]-3-tert-butyl-1-[2-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea
• SMILES: CC[C@@H](C)N(CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1)C(=O)NC(C)(C)C
• InChI: InChI=1S/C25H34FN3O3S/c1-6-17(2)29(24(31)27-25(3,4)5)15-23(30)28-12-10-22-20(11-13-33-22)21(28)16-32-19-9-7-8-18(26)14-19/h7-9,11,13-14,17,21H,6,10,12,15-16H2,1-5H3,(H,27,31)/t17-,21+/m1/s1
• InChIKey: UCPDTZGXFFICNF-UTKZUKDTSA-N
• XLogP: 5.00
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.63
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-butan-2-yl]-3-tert-butyl-1-[2-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea?

The IUPAC name of 1-[(2R)-butan-2-yl]-3-tert-butyl-1-[2-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea (CID 93172223) is 1-[(2R)-butan-2-yl]-3-tert-butyl-1-[2-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea.

What is the SMILES notation for 1-[(2R)-butan-2-yl]-3-tert-butyl-1-[2-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea?

The canonical SMILES for 1-[(2R)-butan-2-yl]-3-tert-butyl-1-[2-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea is CC[C@@H](C)N(CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1)C(=O)NC(C)(C)C.

What is the InChIKey of 1-[(2R)-butan-2-yl]-3-tert-butyl-1-[2-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea?

The InChIKey is UCPDTZGXFFICNF-UTKZUKDTSA-N. The full InChI is InChI=1S/C25H34FN3O3S/c1-6-17(2)29(24(31)27-25(3,4)5)15-23(30)28-12-10-22-20(11-13-33-22)21(28)16-32-19-9-7-8-18(26)14-19/h7-9,11,13-14,17,21H,6,10,12,15-16H2,1-5H3,(H,27,31)/t17-,21+/m1/s1.

What are the key properties of 1-[(2R)-butan-2-yl]-3-tert-butyl-1-[2-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea?

1-[(2R)-butan-2-yl]-3-tert-butyl-1-[2-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea has a molecular weight of 475.63 g/mol, XLogP of 5.00, 7 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]-3-tert-butyl-1-[2-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea is sourced from PubChem (CID 93172223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).