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

C26H35N3O3S — CID 93171485

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

1-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-3-propan-2-yl-1-prop-2-enylurea (PubChem CID 93171485) has the molecular formula C26H35N3O3S and a molecular weight of 469.65 g/mol. Its IUPAC name is 1-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-3-propan-2-yl-1-prop-2-enylurea.

Molecular Properties

• Compound Name: 1-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-3-propan-2-yl-1-prop-2-enylurea
• PubChem CID: 93171485
• Molecular Formula: C26H35N3O3S
• Molecular Weight: 469.65 g/mol
• Exact Mass: 469.24
• IUPAC Name: 1-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-3-propan-2-yl-1-prop-2-enylurea
• SMILES: C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C(C)C)cc1)C(=O)NC(C)C
• InChI: InChI=1S/C26H35N3O3S/c1-6-13-28(26(31)27-19(4)5)16-25(30)29-14-11-24-22(12-15-33-24)23(29)17-32-21-9-7-20(8-10-21)18(2)3/h6-10,12,15,18-19,23H,1,11,13-14,16-17H2,2-5H3,(H,27,31)/t23-/m0/s1
• InChIKey: DAIIBYKIQGLJDI-QHCPKHFHSA-N
• XLogP: 4.98
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.65
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-3-propan-2-yl-1-prop-2-enylurea (CID 93171485) is 1-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-3-propan-2-yl-1-prop-2-enylurea.

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

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

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

The InChIKey is DAIIBYKIQGLJDI-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H35N3O3S/c1-6-13-28(26(31)27-19(4)5)16-25(30)29-14-11-24-22(12-15-33-24)23(29)17-32-21-9-7-20(8-10-21)18(2)3/h6-10,12,15,18-19,23H,1,11,13-14,16-17H2,2-5H3,(H,27,31)/t23-/m0/s1.

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

1-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-3-propan-2-yl-1-prop-2-enylurea has a molecular weight of 469.65 g/mol, XLogP of 4.98, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-3-propan-2-yl-1-prop-2-enylurea is sourced from PubChem (CID 93171485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).