3-tert-butyl-1-(2-methylpropyl)-1-[2-oxo-2-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea

C25H35N3O3S — CID 93171801

About 3-tert-butyl-1-(2-methylpropyl)-1-[2-oxo-2-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea

3-tert-butyl-1-(2-methylpropyl)-1-[2-oxo-2-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea (PubChem CID 93171801) has the molecular formula C25H35N3O3S and a molecular weight of 457.64 g/mol. Its IUPAC name is 3-tert-butyl-1-(2-methylpropyl)-1-[2-oxo-2-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea.

Molecular Properties

• Compound Name: 3-tert-butyl-1-(2-methylpropyl)-1-[2-oxo-2-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea
• PubChem CID: 93171801
• Molecular Formula: C25H35N3O3S
• Molecular Weight: 457.64 g/mol
• Exact Mass: 457.24
• IUPAC Name: 3-tert-butyl-1-(2-methylpropyl)-1-[2-oxo-2-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea
• SMILES: CC(C)CN(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1)C(=O)NC(C)(C)C
• InChI: InChI=1S/C25H35N3O3S/c1-18(2)15-27(24(30)26-25(3,4)5)16-23(29)28-13-11-22-20(12-14-32-22)21(28)17-31-19-9-7-6-8-10-19/h6-10,12,14,18,21H,11,13,15-17H2,1-5H3,(H,26,30)/t21-/m1/s1
• InChIKey: WOQJOPOFKUJTLP-OAQYLSRUSA-N
• XLogP: 4.72
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.64
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(2-methylpropyl)-1-[2-oxo-2-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea?

The IUPAC name of 3-tert-butyl-1-(2-methylpropyl)-1-[2-oxo-2-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea (CID 93171801) is 3-tert-butyl-1-(2-methylpropyl)-1-[2-oxo-2-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea.

What is the SMILES notation for 3-tert-butyl-1-(2-methylpropyl)-1-[2-oxo-2-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea?

The canonical SMILES for 3-tert-butyl-1-(2-methylpropyl)-1-[2-oxo-2-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea is CC(C)CN(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1)C(=O)NC(C)(C)C.

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

The InChIKey is WOQJOPOFKUJTLP-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H35N3O3S/c1-18(2)15-27(24(30)26-25(3,4)5)16-23(29)28-13-11-22-20(12-14-32-22)21(28)17-31-19-9-7-6-8-10-19/h6-10,12,14,18,21H,11,13,15-17H2,1-5H3,(H,26,30)/t21-/m1/s1.

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

3-tert-butyl-1-(2-methylpropyl)-1-[2-oxo-2-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea has a molecular weight of 457.64 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-1-(2-methylpropyl)-1-[2-oxo-2-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea is sourced from PubChem (CID 93171801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).