3-(3-chlorophenyl)-1-cyclopropyl-1-[2-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea

C26H25ClFN3O3S — CID 46012877

About 3-(3-chlorophenyl)-1-cyclopropyl-1-[2-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea

3-(3-chlorophenyl)-1-cyclopropyl-1-[2-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea (PubChem CID 46012877) has the molecular formula C26H25ClFN3O3S and a molecular weight of 514.02 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-cyclopropyl-1-[2-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea.

Molecular Properties

• Compound Name: 3-(3-chlorophenyl)-1-cyclopropyl-1-[2-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea
• PubChem CID: 46012877
• Molecular Formula: C26H25ClFN3O3S
• Molecular Weight: 514.02 g/mol
• Exact Mass: 513.13
• IUPAC Name: 3-(3-chlorophenyl)-1-cyclopropyl-1-[2-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea
• SMILES: O=C(Nc1cccc(Cl)c1)N(CC(=O)N1CCc2sccc2C1COc1ccc(F)cc1)C1CC1
• InChI: InChI=1S/C26H25ClFN3O3S/c27-17-2-1-3-19(14-17)29-26(33)31(20-6-7-20)15-25(32)30-12-10-24-22(11-13-35-24)23(30)16-34-21-8-4-18(28)5-9-21/h1-5,8-9,11,13-14,20,23H,6-7,10,12,15-16H2,(H,29,33)
• InChIKey: PHDWJCZCGIHGIR-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.02
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-1-cyclopropyl-1-[2-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea?

The IUPAC name of 3-(3-chlorophenyl)-1-cyclopropyl-1-[2-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea (CID 46012877) is 3-(3-chlorophenyl)-1-cyclopropyl-1-[2-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea.

What is the SMILES notation for 3-(3-chlorophenyl)-1-cyclopropyl-1-[2-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea?

The canonical SMILES for 3-(3-chlorophenyl)-1-cyclopropyl-1-[2-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea is O=C(Nc1cccc(Cl)c1)N(CC(=O)N1CCc2sccc2C1COc1ccc(F)cc1)C1CC1.

What is the InChIKey of 3-(3-chlorophenyl)-1-cyclopropyl-1-[2-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea?

The InChIKey is PHDWJCZCGIHGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFN3O3S/c27-17-2-1-3-19(14-17)29-26(33)31(20-6-7-20)15-25(32)30-12-10-24-22(11-13-35-24)23(30)16-34-21-8-4-18(28)5-9-21/h1-5,8-9,11,13-14,20,23H,6-7,10,12,15-16H2,(H,29,33).

What are the key properties of 3-(3-chlorophenyl)-1-cyclopropyl-1-[2-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea?

3-(3-chlorophenyl)-1-cyclopropyl-1-[2-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea has a molecular weight of 514.02 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chlorophenyl)-1-cyclopropyl-1-[2-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea is sourced from PubChem (CID 46012877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).