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

C28H39N3O4S — CID 93171451

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

1-[[(2R)-oxolan-2-yl]methyl]-1-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-3-propan-2-ylurea (PubChem CID 93171451) has the molecular formula C28H39N3O4S and a molecular weight of 513.70 g/mol. Its IUPAC name is 1-[[(2R)-oxolan-2-yl]methyl]-1-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-3-propan-2-ylurea.

Molecular Properties

• Compound Name: 1-[[(2R)-oxolan-2-yl]methyl]-1-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-3-propan-2-ylurea
• PubChem CID: 93171451
• Molecular Formula: C28H39N3O4S
• Molecular Weight: 513.70 g/mol
• Exact Mass: 513.27
• IUPAC Name: 1-[[(2R)-oxolan-2-yl]methyl]-1-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-3-propan-2-ylurea
• SMILES: CC(C)NC(=O)N(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C(C)C)cc1)C[C@H]1CCCO1
• InChI: InChI=1S/C28H39N3O4S/c1-19(2)21-7-9-22(10-8-21)35-18-25-24-12-15-36-26(24)11-13-31(25)27(32)17-30(28(33)29-20(3)4)16-23-6-5-14-34-23/h7-10,12,15,19-20,23,25H,5-6,11,13-14,16-18H2,1-4H3,(H,29,33)/t23-,25+/m1/s1
• InChIKey: JMQYYCGJQZJBTL-NOZRDPDXSA-N
• XLogP: 4.98
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.70
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[[(2R)-oxolan-2-yl]methyl]-1-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-3-propan-2-ylurea (CID 93171451) is 1-[[(2R)-oxolan-2-yl]methyl]-1-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-3-propan-2-ylurea.

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

The canonical SMILES for 1-[[(2R)-oxolan-2-yl]methyl]-1-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-3-propan-2-ylurea is CC(C)NC(=O)N(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C(C)C)cc1)C[C@H]1CCCO1.

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

The InChIKey is JMQYYCGJQZJBTL-NOZRDPDXSA-N. The full InChI is InChI=1S/C28H39N3O4S/c1-19(2)21-7-9-22(10-8-21)35-18-25-24-12-15-36-26(24)11-13-31(25)27(32)17-30(28(33)29-20(3)4)16-23-6-5-14-34-23/h7-10,12,15,19-20,23,25H,5-6,11,13-14,16-18H2,1-4H3,(H,29,33)/t23-,25+/m1/s1.

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

1-[[(2R)-oxolan-2-yl]methyl]-1-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-3-propan-2-ylurea has a molecular weight of 513.70 g/mol, XLogP of 4.98, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2R)-oxolan-2-yl]methyl]-1-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-3-propan-2-ylurea is sourced from PubChem (CID 93171451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).