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

C26H37N3O4S — CID 93171711

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

1-[2-[(4S)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(3-methylbutyl)-3-propylurea (PubChem CID 93171711) has the molecular formula C26H37N3O4S and a molecular weight of 487.67 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]-1-(3-methylbutyl)-3-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]-1-(3-methylbutyl)-3-propylurea
• PubChem CID: 93171711
• Molecular Formula: C26H37N3O4S
• Molecular Weight: 487.67 g/mol
• Exact Mass: 487.25
• IUPAC Name: 1-[2-[(4S)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(3-methylbutyl)-3-propylurea
• SMILES: CCCNC(=O)N(CCC(C)C)CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1OC
• InChI: InChI=1S/C26H37N3O4S/c1-5-13-27-26(31)28(14-10-19(2)3)17-25(30)29-15-11-24-20(12-16-34-24)21(29)18-33-23-9-7-6-8-22(23)32-4/h6-9,12,16,19,21H,5,10-11,13-15,17-18H2,1-4H3,(H,27,31)/t21-/m1/s1
• InChIKey: GAPLKLDVSVZOOU-OAQYLSRUSA-N
• XLogP: 4.73
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.67
LogP ≤ 5	4.73
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]-1-(3-methylbutyl)-3-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]-1-(3-methylbutyl)-3-propylurea (CID 93171711) is 1-[2-[(4S)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(3-methylbutyl)-3-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]-1-(3-methylbutyl)-3-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]-1-(3-methylbutyl)-3-propylurea is CCCNC(=O)N(CCC(C)C)CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1OC.

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]-1-(3-methylbutyl)-3-propylurea?

The InChIKey is GAPLKLDVSVZOOU-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H37N3O4S/c1-5-13-27-26(31)28(14-10-19(2)3)17-25(30)29-15-11-24-20(12-16-34-24)21(29)18-33-23-9-7-6-8-22(23)32-4/h6-9,12,16,19,21H,5,10-11,13-15,17-18H2,1-4H3,(H,27,31)/t21-/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]-1-(3-methylbutyl)-3-propylurea?

1-[2-[(4S)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(3-methylbutyl)-3-propylurea has a molecular weight of 487.67 g/mol, XLogP of 4.73, 11 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]-1-(3-methylbutyl)-3-propylurea is sourced from PubChem (CID 93171711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).