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

C27H30FN3O3S — CID 93172274

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

1-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-methylphenyl)-1-propylurea (PubChem CID 93172274) has the molecular formula C27H30FN3O3S and a molecular weight of 495.62 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]-3-(4-methylphenyl)-1-propylurea.

Molecular Properties

• Compound Name: 1-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-methylphenyl)-1-propylurea
• PubChem CID: 93172274
• Molecular Formula: C27H30FN3O3S
• Molecular Weight: 495.62 g/mol
• Exact Mass: 495.20
• IUPAC Name: 1-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-methylphenyl)-1-propylurea
• SMILES: CCCN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1)C(=O)Nc1ccc(C)cc1
• InChI: InChI=1S/C27H30FN3O3S/c1-3-13-30(27(33)29-21-9-7-19(2)8-10-21)17-26(32)31-14-11-25-23(12-15-35-25)24(31)18-34-22-6-4-5-20(28)16-22/h4-10,12,15-16,24H,3,11,13-14,17-18H2,1-2H3,(H,29,33)/t24-/m1/s1
• InChIKey: MIEFSQNPFUUQEO-XMMPIXPASA-N
• XLogP: 5.64
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.62
LogP ≤ 5	5.64
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]-3-(4-methylphenyl)-1-propylurea?

The IUPAC name of 1-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-methylphenyl)-1-propylurea (CID 93172274) is 1-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-methylphenyl)-1-propylurea.

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]-3-(4-methylphenyl)-1-propylurea?

The canonical SMILES for 1-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-methylphenyl)-1-propylurea is CCCN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1)C(=O)Nc1ccc(C)cc1.

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]-3-(4-methylphenyl)-1-propylurea?

The InChIKey is MIEFSQNPFUUQEO-XMMPIXPASA-N. The full InChI is InChI=1S/C27H30FN3O3S/c1-3-13-30(27(33)29-21-9-7-19(2)8-10-21)17-26(32)31-14-11-25-23(12-15-35-25)24(31)18-34-22-6-4-5-20(28)16-22/h4-10,12,15-16,24H,3,11,13-14,17-18H2,1-2H3,(H,29,33)/t24-/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]-3-(4-methylphenyl)-1-propylurea?

1-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-methylphenyl)-1-propylurea has a molecular weight of 495.62 g/mol, XLogP of 5.64, 8 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]-3-(4-methylphenyl)-1-propylurea is sourced from PubChem (CID 93172274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).