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

C25H35N3O4S — CID 93171596

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

1-[2-[(4R)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methylpropyl)-3-propylurea (PubChem CID 93171596) has the molecular formula C25H35N3O4S and a molecular weight of 473.64 g/mol. Its IUPAC name is 1-[2-[(4R)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methylpropyl)-3-propylurea.

Molecular Properties

• Compound Name: 1-[2-[(4R)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methylpropyl)-3-propylurea
• PubChem CID: 93171596
• Molecular Formula: C25H35N3O4S
• Molecular Weight: 473.64 g/mol
• Exact Mass: 473.23
• IUPAC Name: 1-[2-[(4R)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methylpropyl)-3-propylurea
• SMILES: CCCNC(=O)N(CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1OC)CC(C)C
• InChI: InChI=1S/C25H35N3O4S/c1-5-12-26-25(30)27(15-18(2)3)16-24(29)28-13-10-23-19(11-14-33-23)20(28)17-32-22-9-7-6-8-21(22)31-4/h6-9,11,14,18,20H,5,10,12-13,15-17H2,1-4H3,(H,26,30)/t20-/m0/s1
• InChIKey: IJTJPLMQLRMRDY-FQEVSTJZSA-N
• XLogP: 4.34
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.64
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[2-[(4R)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methylpropyl)-3-propylurea (CID 93171596) is 1-[2-[(4R)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methylpropyl)-3-propylurea.

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

The canonical SMILES for 1-[2-[(4R)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methylpropyl)-3-propylurea is CCCNC(=O)N(CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1OC)CC(C)C.

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

The InChIKey is IJTJPLMQLRMRDY-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H35N3O4S/c1-5-12-26-25(30)27(15-18(2)3)16-24(29)28-13-10-23-19(11-14-33-23)20(28)17-32-22-9-7-6-8-21(22)31-4/h6-9,11,14,18,20H,5,10,12-13,15-17H2,1-4H3,(H,26,30)/t20-/m0/s1.

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

1-[2-[(4R)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methylpropyl)-3-propylurea has a molecular weight of 473.64 g/mol, XLogP of 4.34, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(4R)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methylpropyl)-3-propylurea is sourced from PubChem (CID 93171596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).