3-(3-chlorophenyl)-1-(3-methylbutyl)-1-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea

C31H38ClN3O3S — CID 46012478

About 3-(3-chlorophenyl)-1-(3-methylbutyl)-1-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea

3-(3-chlorophenyl)-1-(3-methylbutyl)-1-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea (PubChem CID 46012478) has the molecular formula C31H38ClN3O3S and a molecular weight of 568.18 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-(3-methylbutyl)-1-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea.

Molecular Properties

• Compound Name: 3-(3-chlorophenyl)-1-(3-methylbutyl)-1-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea
• PubChem CID: 46012478
• Molecular Formula: C31H38ClN3O3S
• Molecular Weight: 568.18 g/mol
• Exact Mass: 567.23
• IUPAC Name: 3-(3-chlorophenyl)-1-(3-methylbutyl)-1-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea
• SMILES: CC(C)CCN(CC(=O)N1CCc2sccc2C1COc1ccc(C(C)C)cc1)C(=O)Nc1cccc(Cl)c1
• InChI: InChI=1S/C31H38ClN3O3S/c1-21(2)12-15-34(31(37)33-25-7-5-6-24(32)18-25)19-30(36)35-16-13-29-27(14-17-39-29)28(35)20-38-26-10-8-23(9-11-26)22(3)4/h5-11,14,17-18,21-22,28H,12-13,15-16,19-20H2,1-4H3,(H,33,37)
• InChIKey: NABPGXBTMMLWTN-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.18
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-(3-chlorophenyl)-1-(3-methylbutyl)-1-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea (CID 46012478) is 3-(3-chlorophenyl)-1-(3-methylbutyl)-1-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea.

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

The canonical SMILES for 3-(3-chlorophenyl)-1-(3-methylbutyl)-1-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea is CC(C)CCN(CC(=O)N1CCc2sccc2C1COc1ccc(C(C)C)cc1)C(=O)Nc1cccc(Cl)c1.

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

The InChIKey is NABPGXBTMMLWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClN3O3S/c1-21(2)12-15-34(31(37)33-25-7-5-6-24(32)18-25)19-30(36)35-16-13-29-27(14-17-39-29)28(35)20-38-26-10-8-23(9-11-26)22(3)4/h5-11,14,17-18,21-22,28H,12-13,15-16,19-20H2,1-4H3,(H,33,37).

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

3-(3-chlorophenyl)-1-(3-methylbutyl)-1-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea has a molecular weight of 568.18 g/mol, XLogP of 7.61, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chlorophenyl)-1-(3-methylbutyl)-1-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea is sourced from PubChem (CID 46012478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).