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

C29H43N3O3S — CID 93171472

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

3-tert-butyl-1-(3-methylbutyl)-1-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea (PubChem CID 93171472) has the molecular formula C29H43N3O3S and a molecular weight of 513.75 g/mol. Its IUPAC name is 3-tert-butyl-1-(3-methylbutyl)-1-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea.

Molecular Properties

• Compound Name: 3-tert-butyl-1-(3-methylbutyl)-1-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea
• PubChem CID: 93171472
• Molecular Formula: C29H43N3O3S
• Molecular Weight: 513.75 g/mol
• Exact Mass: 513.30
• IUPAC Name: 3-tert-butyl-1-(3-methylbutyl)-1-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea
• SMILES: CC(C)CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C(C)C)cc1)C(=O)NC(C)(C)C
• InChI: InChI=1S/C29H43N3O3S/c1-20(2)12-15-31(28(34)30-29(5,6)7)18-27(33)32-16-13-26-24(14-17-36-26)25(32)19-35-23-10-8-22(9-11-23)21(3)4/h8-11,14,17,20-21,25H,12-13,15-16,18-19H2,1-7H3,(H,30,34)/t25-/m0/s1
• InChIKey: VBKDNWCDZKFURO-VWLOTQADSA-N
• XLogP: 6.23
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.75
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-tert-butyl-1-(3-methylbutyl)-1-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea (CID 93171472) is 3-tert-butyl-1-(3-methylbutyl)-1-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea.

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

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

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

The InChIKey is VBKDNWCDZKFURO-VWLOTQADSA-N. The full InChI is InChI=1S/C29H43N3O3S/c1-20(2)12-15-31(28(34)30-29(5,6)7)18-27(33)32-16-13-26-24(14-17-36-26)25(32)19-35-23-10-8-22(9-11-23)21(3)4/h8-11,14,17,20-21,25H,12-13,15-16,18-19H2,1-7H3,(H,30,34)/t25-/m0/s1.

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

3-tert-butyl-1-(3-methylbutyl)-1-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea has a molecular weight of 513.75 g/mol, XLogP of 6.23, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-1-(3-methylbutyl)-1-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea is sourced from PubChem (CID 93171472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).