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

C28H29ClFN3O4S — CID 46012769

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

3-(3-chlorophenyl)-1-[2-[4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(oxolan-2-ylmethyl)urea (PubChem CID 46012769) has the molecular formula C28H29ClFN3O4S and a molecular weight of 558.08 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-[2-[4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(oxolan-2-ylmethyl)urea.

Molecular Properties

• Compound Name: 3-(3-chlorophenyl)-1-[2-[4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(oxolan-2-ylmethyl)urea
• PubChem CID: 46012769
• Molecular Formula: C28H29ClFN3O4S
• Molecular Weight: 558.08 g/mol
• Exact Mass: 557.16
• IUPAC Name: 3-(3-chlorophenyl)-1-[2-[4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(oxolan-2-ylmethyl)urea
• SMILES: O=C(Nc1cccc(Cl)c1)N(CC(=O)N1CCc2sccc2C1COc1ccccc1F)CC1CCCO1
• InChI: InChI=1S/C28H29ClFN3O4S/c29-19-5-3-6-20(15-19)31-28(35)32(16-21-7-4-13-36-21)17-27(34)33-12-10-26-22(11-14-38-26)24(33)18-37-25-9-2-1-8-23(25)30/h1-3,5-6,8-9,11,14-15,21,24H,4,7,10,12-13,16-18H2,(H,31,35)
• InChIKey: REKNOPHWVKEKAM-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.08
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-(3-chlorophenyl)-1-[2-[4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(oxolan-2-ylmethyl)urea (CID 46012769) is 3-(3-chlorophenyl)-1-[2-[4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(oxolan-2-ylmethyl)urea.

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

The canonical SMILES for 3-(3-chlorophenyl)-1-[2-[4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(oxolan-2-ylmethyl)urea is O=C(Nc1cccc(Cl)c1)N(CC(=O)N1CCc2sccc2C1COc1ccccc1F)CC1CCCO1.

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

The InChIKey is REKNOPHWVKEKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFN3O4S/c29-19-5-3-6-20(15-19)31-28(35)32(16-21-7-4-13-36-21)17-27(34)33-12-10-26-22(11-14-38-26)24(33)18-37-25-9-2-1-8-23(25)30/h1-3,5-6,8-9,11,14-15,21,24H,4,7,10,12-13,16-18H2,(H,31,35).

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

3-(3-chlorophenyl)-1-[2-[4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(oxolan-2-ylmethyl)urea has a molecular weight of 558.08 g/mol, XLogP of 5.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chlorophenyl)-1-[2-[4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(oxolan-2-ylmethyl)urea is sourced from PubChem (CID 46012769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).