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

C26H37N3O3S — CID 93172068

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

1-[(2R)-2-methylbutyl]-1-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-propylurea (PubChem CID 93172068) has the molecular formula C26H37N3O3S and a molecular weight of 471.67 g/mol. Its IUPAC name is 1-[(2R)-2-methylbutyl]-1-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-propylurea.

Molecular Properties

• Compound Name: 1-[(2R)-2-methylbutyl]-1-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-propylurea
• PubChem CID: 93172068
• Molecular Formula: C26H37N3O3S
• Molecular Weight: 471.67 g/mol
• Exact Mass: 471.26
• IUPAC Name: 1-[(2R)-2-methylbutyl]-1-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-propylurea
• SMILES: CCCNC(=O)N(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1)C[C@H](C)CC
• InChI: InChI=1S/C26H37N3O3S/c1-5-13-27-26(31)28(16-19(3)6-2)17-25(30)29-14-11-24-22(12-15-33-24)23(29)18-32-21-9-7-20(4)8-10-21/h7-10,12,15,19,23H,5-6,11,13-14,16-18H2,1-4H3,(H,27,31)/t19-,23-/m1/s1
• InChIKey: ASUNAXRURMMGRB-AUSIDOKSSA-N
• XLogP: 5.03
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.67
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[(2R)-2-methylbutyl]-1-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-propylurea (CID 93172068) is 1-[(2R)-2-methylbutyl]-1-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-propylurea.

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

The canonical SMILES for 1-[(2R)-2-methylbutyl]-1-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-propylurea is CCCNC(=O)N(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1)C[C@H](C)CC.

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

The InChIKey is ASUNAXRURMMGRB-AUSIDOKSSA-N. The full InChI is InChI=1S/C26H37N3O3S/c1-5-13-27-26(31)28(16-19(3)6-2)17-25(30)29-14-11-24-22(12-15-33-24)23(29)18-32-21-9-7-20(4)8-10-21/h7-10,12,15,19,23H,5-6,11,13-14,16-18H2,1-4H3,(H,27,31)/t19-,23-/m1/s1.

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

1-[(2R)-2-methylbutyl]-1-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-propylurea has a molecular weight of 471.67 g/mol, XLogP of 5.03, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-methylbutyl]-1-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-propylurea is sourced from PubChem (CID 93172068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).