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-(3-methoxypropyl)urea

C26H36ClN3O4S — CID 46010341

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-(3-methoxypropyl)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-(3-methoxypropyl)urea (PubChem CID 46010341) has the molecular formula C26H36ClN3O4S and a molecular weight of 522.11 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-(3-methoxypropyl)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-(3-methoxypropyl)urea
• PubChem CID: 46010341
• Molecular Formula: C26H36ClN3O4S
• Molecular Weight: 522.11 g/mol
• Exact Mass: 521.21
• 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-(3-methoxypropyl)urea
• SMILES: COCCCN(CC(=O)N1CCc2sccc2C1COc1ccc(Cl)c(C)c1)C(=O)NC(C)(C)C
• InChI: InChI=1S/C26H36ClN3O4S/c1-18-15-19(7-8-21(18)27)34-17-22-20-10-14-35-23(20)9-12-30(22)24(31)16-29(11-6-13-33-5)25(32)28-26(2,3)4/h7-8,10,14-15,22H,6,9,11-13,16-17H2,1-5H3,(H,28,32)
• InChIKey: GBMWEYDXZKCZMX-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.11
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

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-(3-methoxypropyl)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-(3-methoxypropyl)urea (CID 46010341) 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-(3-methoxypropyl)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-(3-methoxypropyl)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-(3-methoxypropyl)urea is COCCCN(CC(=O)N1CCc2sccc2C1COc1ccc(Cl)c(C)c1)C(=O)NC(C)(C)C.

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-(3-methoxypropyl)urea?

The InChIKey is GBMWEYDXZKCZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36ClN3O4S/c1-18-15-19(7-8-21(18)27)34-17-22-20-10-14-35-23(20)9-12-30(22)24(31)16-29(11-6-13-33-5)25(32)28-26(2,3)4/h7-8,10,14-15,22H,6,9,11-13,16-17H2,1-5H3,(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-(3-methoxypropyl)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-(3-methoxypropyl)urea has a molecular weight of 522.11 g/mol, XLogP of 5.06, 9 rotatable bonds, 1 hydrogen bond donors, and 5 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-(3-methoxypropyl)urea is sourced from PubChem (CID 46010341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).