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

C32H41N3O3S — CID 98272642

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

1-[(2R)-2-methylbutyl]-3-(4-methylphenyl)-1-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea (PubChem CID 98272642) has the molecular formula C32H41N3O3S and a molecular weight of 547.77 g/mol. Its IUPAC name is 1-[(2R)-2-methylbutyl]-3-(4-methylphenyl)-1-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea.

Molecular Properties

• Compound Name: 1-[(2R)-2-methylbutyl]-3-(4-methylphenyl)-1-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea
• PubChem CID: 98272642
• Molecular Formula: C32H41N3O3S
• Molecular Weight: 547.77 g/mol
• Exact Mass: 547.29
• IUPAC Name: 1-[(2R)-2-methylbutyl]-3-(4-methylphenyl)-1-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea
• SMILES: CC[C@@H](C)CN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C(C)C)cc1)C(=O)Nc1ccc(C)cc1
• InChI: InChI=1S/C32H41N3O3S/c1-6-23(4)19-34(32(37)33-26-11-7-24(5)8-12-26)20-31(36)35-17-15-30-28(16-18-39-30)29(35)21-38-27-13-9-25(10-14-27)22(2)3/h7-14,16,18,22-23,29H,6,15,17,19-21H2,1-5H3,(H,33,37)/t23-,29-/m1/s1
• InChIKey: LTJHVNXMWWVRAQ-RNWIMVQKSA-N
• XLogP: 7.26
• 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	547.77
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[(2R)-2-methylbutyl]-3-(4-methylphenyl)-1-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea (CID 98272642) is 1-[(2R)-2-methylbutyl]-3-(4-methylphenyl)-1-[2-oxo-2-[(4S)-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 1-[(2R)-2-methylbutyl]-3-(4-methylphenyl)-1-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea?

The canonical SMILES for 1-[(2R)-2-methylbutyl]-3-(4-methylphenyl)-1-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea is CC[C@@H](C)CN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C(C)C)cc1)C(=O)Nc1ccc(C)cc1.

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

The InChIKey is LTJHVNXMWWVRAQ-RNWIMVQKSA-N. The full InChI is InChI=1S/C32H41N3O3S/c1-6-23(4)19-34(32(37)33-26-11-7-24(5)8-12-26)20-31(36)35-17-15-30-28(16-18-39-30)29(35)21-38-27-13-9-25(10-14-27)22(2)3/h7-14,16,18,22-23,29H,6,15,17,19-21H2,1-5H3,(H,33,37)/t23-,29-/m1/s1.

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

1-[(2R)-2-methylbutyl]-3-(4-methylphenyl)-1-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea has a molecular weight of 547.77 g/mol, XLogP of 7.26, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-methylbutyl]-3-(4-methylphenyl)-1-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea is sourced from PubChem (CID 98272642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).