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

C29H37N3O4S — CID 93171374

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

3-tert-butyl-1-(furan-2-ylmethyl)-1-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea (PubChem CID 93171374) has the molecular formula C29H37N3O4S and a molecular weight of 523.70 g/mol. Its IUPAC name is 3-tert-butyl-1-(furan-2-ylmethyl)-1-[2-oxo-2-[(4S)-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-(furan-2-ylmethyl)-1-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea
• PubChem CID: 93171374
• Molecular Formula: C29H37N3O4S
• Molecular Weight: 523.70 g/mol
• Exact Mass: 523.25
• IUPAC Name: 3-tert-butyl-1-(furan-2-ylmethyl)-1-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea
• SMILES: CC(C)c1ccc(OC[C@@H]2c3ccsc3CCN2C(=O)CN(Cc2ccco2)C(=O)NC(C)(C)C)cc1
• InChI: InChI=1S/C29H37N3O4S/c1-20(2)21-8-10-22(11-9-21)36-19-25-24-13-16-37-26(24)12-14-32(25)27(33)18-31(17-23-7-6-15-35-23)28(34)30-29(3,4)5/h6-11,13,15-16,20,25H,12,14,17-19H2,1-5H3,(H,30,34)/t25-/m1/s1
• InChIKey: GIQJPRUCDTYQPP-RUZDIDTESA-N
• XLogP: 5.98
• TPSA: 75.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.70
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(furan-2-ylmethyl)-1-[2-oxo-2-[(4S)-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-(furan-2-ylmethyl)-1-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea (CID 93171374) is 3-tert-butyl-1-(furan-2-ylmethyl)-1-[2-oxo-2-[(4S)-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-(furan-2-ylmethyl)-1-[2-oxo-2-[(4S)-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-(furan-2-ylmethyl)-1-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea is CC(C)c1ccc(OC[C@@H]2c3ccsc3CCN2C(=O)CN(Cc2ccco2)C(=O)NC(C)(C)C)cc1.

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

The InChIKey is GIQJPRUCDTYQPP-RUZDIDTESA-N. The full InChI is InChI=1S/C29H37N3O4S/c1-20(2)21-8-10-22(11-9-21)36-19-25-24-13-16-37-26(24)12-14-32(25)27(33)18-31(17-23-7-6-15-35-23)28(34)30-29(3,4)5/h6-11,13,15-16,20,25H,12,14,17-19H2,1-5H3,(H,30,34)/t25-/m1/s1.

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

3-tert-butyl-1-(furan-2-ylmethyl)-1-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea has a molecular weight of 523.70 g/mol, XLogP of 5.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-1-(furan-2-ylmethyl)-1-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea is sourced from PubChem (CID 93171374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).