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

C23H30FN3O3S — CID 93172154

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

1-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1,3-dipropylurea (PubChem CID 93172154) has the molecular formula C23H30FN3O3S and a molecular weight of 447.58 g/mol. Its IUPAC name is 1-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1,3-dipropylurea.

Molecular Properties

• Compound Name: 1-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1,3-dipropylurea
• PubChem CID: 93172154
• Molecular Formula: C23H30FN3O3S
• Molecular Weight: 447.58 g/mol
• Exact Mass: 447.20
• IUPAC Name: 1-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1,3-dipropylurea
• SMILES: CCCNC(=O)N(CCC)CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1F
• InChI: InChI=1S/C23H30FN3O3S/c1-3-11-25-23(29)26(12-4-2)15-22(28)27-13-9-21-17(10-14-31-21)19(27)16-30-20-8-6-5-7-18(20)24/h5-8,10,14,19H,3-4,9,11-13,15-16H2,1-2H3,(H,25,29)/t19-/m1/s1
• InChIKey: SBLWKQUQEKNDQY-LJQANCHMSA-N
• XLogP: 4.22
• 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	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-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1,3-dipropylurea?

The IUPAC name of 1-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1,3-dipropylurea (CID 93172154) is 1-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1,3-dipropylurea.

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

The canonical SMILES for 1-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1,3-dipropylurea is CCCNC(=O)N(CCC)CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1F.

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

The InChIKey is SBLWKQUQEKNDQY-LJQANCHMSA-N. The full InChI is InChI=1S/C23H30FN3O3S/c1-3-11-25-23(29)26(12-4-2)15-22(28)27-13-9-21-17(10-14-31-21)19(27)16-30-20-8-6-5-7-18(20)24/h5-8,10,14,19H,3-4,9,11-13,15-16H2,1-2H3,(H,25,29)/t19-/m1/s1.

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

1-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1,3-dipropylurea has a molecular weight of 447.58 g/mol, XLogP of 4.22, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1,3-dipropylurea is sourced from PubChem (CID 93172154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).