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

C27H27ClFN3O3S — CID 98272481

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

3-(3-chlorophenyl)-1-(cyclopropylmethyl)-1-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea (PubChem CID 98272481) has the molecular formula C27H27ClFN3O3S and a molecular weight of 528.05 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-(cyclopropylmethyl)-1-[2-[(4R)-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-(cyclopropylmethyl)-1-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea
• PubChem CID: 98272481
• Molecular Formula: C27H27ClFN3O3S
• Molecular Weight: 528.05 g/mol
• Exact Mass: 527.14
• IUPAC Name: 3-(3-chlorophenyl)-1-(cyclopropylmethyl)-1-[2-[(4R)-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)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1)CC1CC1
• InChI: InChI=1S/C27H27ClFN3O3S/c28-19-2-1-3-21(14-19)30-27(34)31(15-18-4-5-18)16-26(33)32-12-10-25-23(11-13-36-25)24(32)17-35-22-8-6-20(29)7-9-22/h1-3,6-9,11,13-14,18,24H,4-5,10,12,15-17H2,(H,30,34)/t24-/m0/s1
• InChIKey: JYJGQLQWUYKPJA-DEOSSOPVSA-N
• XLogP: 5.99
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.05
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-1-(cyclopropylmethyl)-1-[2-[(4R)-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-(cyclopropylmethyl)-1-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea (CID 98272481) is 3-(3-chlorophenyl)-1-(cyclopropylmethyl)-1-[2-[(4R)-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-(cyclopropylmethyl)-1-[2-[(4R)-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-(cyclopropylmethyl)-1-[2-[(4R)-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)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1)CC1CC1.

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

The InChIKey is JYJGQLQWUYKPJA-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H27ClFN3O3S/c28-19-2-1-3-21(14-19)30-27(34)31(15-18-4-5-18)16-26(33)32-12-10-25-23(11-13-36-25)24(32)17-35-22-8-6-20(29)7-9-22/h1-3,6-9,11,13-14,18,24H,4-5,10,12,15-17H2,(H,30,34)/t24-/m0/s1.

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

3-(3-chlorophenyl)-1-(cyclopropylmethyl)-1-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea has a molecular weight of 528.05 g/mol, XLogP of 5.99, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chlorophenyl)-1-(cyclopropylmethyl)-1-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea is sourced from PubChem (CID 98272481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).