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

C26H27ClFN3O3S — CID 93172272

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

3-(3-chlorophenyl)-1-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-propylurea (PubChem CID 93172272) has the molecular formula C26H27ClFN3O3S and a molecular weight of 516.04 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-propylurea.

Molecular Properties

• Compound Name: 3-(3-chlorophenyl)-1-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-propylurea
• PubChem CID: 93172272
• Molecular Formula: C26H27ClFN3O3S
• Molecular Weight: 516.04 g/mol
• Exact Mass: 515.14
• IUPAC Name: 3-(3-chlorophenyl)-1-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-propylurea
• SMILES: CCCN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1)C(=O)Nc1cccc(Cl)c1
• InChI: InChI=1S/C26H27ClFN3O3S/c1-2-11-30(26(33)29-20-7-3-5-18(27)14-20)16-25(32)31-12-9-24-22(10-13-35-24)23(31)17-34-21-8-4-6-19(28)15-21/h3-8,10,13-15,23H,2,9,11-12,16-17H2,1H3,(H,29,33)/t23-/m1/s1
• InChIKey: XPEISVDXSGXOSF-HSZRJFAPSA-N
• XLogP: 5.99
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.04
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-(3-chlorophenyl)-1-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-propylurea (CID 93172272) is 3-(3-chlorophenyl)-1-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-propylurea.

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

The canonical SMILES for 3-(3-chlorophenyl)-1-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-propylurea is CCCN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1)C(=O)Nc1cccc(Cl)c1.

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

The InChIKey is XPEISVDXSGXOSF-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H27ClFN3O3S/c1-2-11-30(26(33)29-20-7-3-5-18(27)14-20)16-25(32)31-12-9-24-22(10-13-35-24)23(31)17-34-21-8-4-6-19(28)15-21/h3-8,10,13-15,23H,2,9,11-12,16-17H2,1H3,(H,29,33)/t23-/m1/s1.

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

3-(3-chlorophenyl)-1-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-propylurea has a molecular weight of 516.04 g/mol, XLogP of 5.99, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chlorophenyl)-1-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-propylurea is sourced from PubChem (CID 93172272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).