3-tert-butyl-1-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methylpropyl)urea

C26H36ClN3O3S — CID 46010320

About 3-tert-butyl-1-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methylpropyl)urea

3-tert-butyl-1-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methylpropyl)urea (PubChem CID 46010320) has the molecular formula C26H36ClN3O3S and a molecular weight of 506.11 g/mol. Its IUPAC name is 3-tert-butyl-1-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methylpropyl)urea.

Molecular Properties

• Compound Name: 3-tert-butyl-1-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methylpropyl)urea
• PubChem CID: 46010320
• Molecular Formula: C26H36ClN3O3S
• Molecular Weight: 506.11 g/mol
• Exact Mass: 505.22
• IUPAC Name: 3-tert-butyl-1-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methylpropyl)urea
• SMILES: Cc1cc(OCC2c3ccsc3CCN2C(=O)CN(CC(C)C)C(=O)NC(C)(C)C)ccc1Cl
• InChI: InChI=1S/C26H36ClN3O3S/c1-17(2)14-29(25(32)28-26(4,5)6)15-24(31)30-11-9-23-20(10-12-34-23)22(30)16-33-19-7-8-21(27)18(3)13-19/h7-8,10,12-13,17,22H,9,11,14-16H2,1-6H3,(H,28,32)
• InChIKey: WKSGDSLJKOFJTM-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.11
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methylpropyl)urea?

The IUPAC name of 3-tert-butyl-1-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methylpropyl)urea (CID 46010320) is 3-tert-butyl-1-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methylpropyl)urea.

What is the SMILES notation for 3-tert-butyl-1-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methylpropyl)urea?

The canonical SMILES for 3-tert-butyl-1-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methylpropyl)urea is Cc1cc(OCC2c3ccsc3CCN2C(=O)CN(CC(C)C)C(=O)NC(C)(C)C)ccc1Cl.

What is the InChIKey of 3-tert-butyl-1-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methylpropyl)urea?

The InChIKey is WKSGDSLJKOFJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36ClN3O3S/c1-17(2)14-29(25(32)28-26(4,5)6)15-24(31)30-11-9-23-20(10-12-34-23)22(30)16-33-19-7-8-21(27)18(3)13-19/h7-8,10,12-13,17,22H,9,11,14-16H2,1-6H3,(H,28,32).

What are the key properties of 3-tert-butyl-1-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methylpropyl)urea?

3-tert-butyl-1-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methylpropyl)urea has a molecular weight of 506.11 g/mol, XLogP of 5.68, 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-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methylpropyl)urea is sourced from PubChem (CID 46010320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).