1-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1,3-di(propan-2-yl)urea

C23H30FN3O3S — CID 93172218

About 1-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1,3-di(propan-2-yl)urea

1-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1,3-di(propan-2-yl)urea (PubChem CID 93172218) has the molecular formula C23H30FN3O3S and a molecular weight of 447.58 g/mol. Its IUPAC name is 1-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1,3-di(propan-2-yl)urea.

Molecular Properties

• Compound Name: 1-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1,3-di(propan-2-yl)urea
• PubChem CID: 93172218
• Molecular Formula: C23H30FN3O3S
• Molecular Weight: 447.58 g/mol
• Exact Mass: 447.20
• IUPAC Name: 1-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1,3-di(propan-2-yl)urea
• SMILES: CC(C)NC(=O)N(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1)C(C)C
• InChI: InChI=1S/C23H30FN3O3S/c1-15(2)25-23(29)27(16(3)4)13-22(28)26-10-8-21-19(9-11-31-21)20(26)14-30-18-7-5-6-17(24)12-18/h5-7,9,11-12,15-16,20H,8,10,13-14H2,1-4H3,(H,25,29)/t20-/m1/s1
• InChIKey: ACEXUCJKBLBMOS-HXUWFJFHSA-N
• XLogP: 4.22
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.58
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1,3-di(propan-2-yl)urea (CID 93172218) is 1-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1,3-di(propan-2-yl)urea.

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

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

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

The InChIKey is ACEXUCJKBLBMOS-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H30FN3O3S/c1-15(2)25-23(29)27(16(3)4)13-22(28)26-10-8-21-19(9-11-31-21)20(26)14-30-18-7-5-6-17(24)12-18/h5-7,9,11-12,15-16,20H,8,10,13-14H2,1-4H3,(H,25,29)/t20-/m1/s1.

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

1-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1,3-di(propan-2-yl)urea has a molecular weight of 447.58 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1,3-di(propan-2-yl)urea is sourced from PubChem (CID 93172218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).