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

C28H33N3O4S — CID 93171653

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

1-[2-[(4S)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-methylphenyl)-1-propylurea (PubChem CID 93171653) has the molecular formula C28H33N3O4S and a molecular weight of 507.66 g/mol. Its IUPAC name is 1-[2-[(4S)-4-[(2-methoxyphenoxy)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-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-methylphenyl)-1-propylurea
• PubChem CID: 93171653
• Molecular Formula: C28H33N3O4S
• Molecular Weight: 507.66 g/mol
• Exact Mass: 507.22
• IUPAC Name: 1-[2-[(4S)-4-[(2-methoxyphenoxy)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]1COc1ccccc1OC)C(=O)Nc1ccc(C)cc1
• InChI: InChI=1S/C28H33N3O4S/c1-4-15-30(28(33)29-21-11-9-20(2)10-12-21)18-27(32)31-16-13-26-22(14-17-36-26)23(31)19-35-25-8-6-5-7-24(25)34-3/h5-12,14,17,23H,4,13,15-16,18-19H2,1-3H3,(H,29,33)/t23-/m1/s1
• InChIKey: ZUSHBHKYDBSPHS-HSZRJFAPSA-N
• XLogP: 5.51
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.66
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4S)-4-[(2-methoxyphenoxy)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-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-methylphenyl)-1-propylurea (CID 93171653) is 1-[2-[(4S)-4-[(2-methoxyphenoxy)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-[(2-methoxyphenoxy)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-[(2-methoxyphenoxy)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]1COc1ccccc1OC)C(=O)Nc1ccc(C)cc1.

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

The InChIKey is ZUSHBHKYDBSPHS-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H33N3O4S/c1-4-15-30(28(33)29-21-11-9-20(2)10-12-21)18-27(32)31-16-13-26-22(14-17-36-26)23(31)19-35-25-8-6-5-7-24(25)34-3/h5-12,14,17,23H,4,13,15-16,18-19H2,1-3H3,(H,29,33)/t23-/m1/s1.

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

1-[2-[(4S)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-methylphenyl)-1-propylurea has a molecular weight of 507.66 g/mol, XLogP of 5.51, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(4S)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-methylphenyl)-1-propylurea is sourced from PubChem (CID 93171653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).