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

C28H31Cl2N3O3S — CID 98272450

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

1-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(3-chlorophenyl)-1-(3-methylbutyl)urea (PubChem CID 98272450) has the molecular formula C28H31Cl2N3O3S and a molecular weight of 560.55 g/mol. Its IUPAC name is 1-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(3-chlorophenyl)-1-(3-methylbutyl)urea.

Molecular Properties

• Compound Name: 1-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(3-chlorophenyl)-1-(3-methylbutyl)urea
• PubChem CID: 98272450
• Molecular Formula: C28H31Cl2N3O3S
• Molecular Weight: 560.55 g/mol
• Exact Mass: 559.15
• IUPAC Name: 1-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(3-chlorophenyl)-1-(3-methylbutyl)urea
• SMILES: CC(C)CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(Cl)cc1)C(=O)Nc1cccc(Cl)c1
• InChI: InChI=1S/C28H31Cl2N3O3S/c1-19(2)10-13-32(28(35)31-22-5-3-4-21(30)16-22)17-27(34)33-14-11-26-24(12-15-37-26)25(33)18-36-23-8-6-20(29)7-9-23/h3-9,12,15-16,19,25H,10-11,13-14,17-18H2,1-2H3,(H,31,35)/t25-/m0/s1
• InChIKey: BHSHSGCJOLCVFK-VWLOTQADSA-N
• XLogP: 7.14
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.55
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(3-chlorophenyl)-1-(3-methylbutyl)urea (CID 98272450) is 1-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(3-chlorophenyl)-1-(3-methylbutyl)urea.

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

The canonical SMILES for 1-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(3-chlorophenyl)-1-(3-methylbutyl)urea is CC(C)CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(Cl)cc1)C(=O)Nc1cccc(Cl)c1.

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

The InChIKey is BHSHSGCJOLCVFK-VWLOTQADSA-N. The full InChI is InChI=1S/C28H31Cl2N3O3S/c1-19(2)10-13-32(28(35)31-22-5-3-4-21(30)16-22)17-27(34)33-14-11-26-24(12-15-37-26)25(33)18-36-23-8-6-20(29)7-9-23/h3-9,12,15-16,19,25H,10-11,13-14,17-18H2,1-2H3,(H,31,35)/t25-/m0/s1.

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

1-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(3-chlorophenyl)-1-(3-methylbutyl)urea has a molecular weight of 560.55 g/mol, XLogP of 7.14, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(3-chlorophenyl)-1-(3-methylbutyl)urea is sourced from PubChem (CID 98272450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).