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

C28H41N3O3S — CID 93171468

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

1-[(2S)-2-methylbutyl]-1-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-3-propylurea (PubChem CID 93171468) has the molecular formula C28H41N3O3S and a molecular weight of 499.72 g/mol. Its IUPAC name is 1-[(2S)-2-methylbutyl]-1-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-3-propylurea.

Molecular Properties

• Compound Name: 1-[(2S)-2-methylbutyl]-1-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-3-propylurea
• PubChem CID: 93171468
• Molecular Formula: C28H41N3O3S
• Molecular Weight: 499.72 g/mol
• Exact Mass: 499.29
• IUPAC Name: 1-[(2S)-2-methylbutyl]-1-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-3-propylurea
• SMILES: CCCNC(=O)N(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C(C)C)cc1)C[C@@H](C)CC
• InChI: InChI=1S/C28H41N3O3S/c1-6-14-29-28(33)30(17-21(5)7-2)18-27(32)31-15-12-26-24(13-16-35-26)25(31)19-34-23-10-8-22(9-11-23)20(3)4/h8-11,13,16,20-21,25H,6-7,12,14-15,17-19H2,1-5H3,(H,29,33)/t21-,25-/m0/s1
• InChIKey: KAFGRTWWKABURM-OFVILXPXSA-N
• XLogP: 5.84
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.72
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[(2S)-2-methylbutyl]-1-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-3-propylurea (CID 93171468) is 1-[(2S)-2-methylbutyl]-1-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-3-propylurea.

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

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

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

The InChIKey is KAFGRTWWKABURM-OFVILXPXSA-N. The full InChI is InChI=1S/C28H41N3O3S/c1-6-14-29-28(33)30(17-21(5)7-2)18-27(32)31-15-12-26-24(13-16-35-26)25(31)19-34-23-10-8-22(9-11-23)20(3)4/h8-11,13,16,20-21,25H,6-7,12,14-15,17-19H2,1-5H3,(H,29,33)/t21-,25-/m0/s1.

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

1-[(2S)-2-methylbutyl]-1-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-3-propylurea has a molecular weight of 499.72 g/mol, XLogP of 5.84, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-methylbutyl]-1-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-3-propylurea is sourced from PubChem (CID 93171468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).