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

C27H33N3O4S — CID 93171377

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

3-ethyl-1-(furan-2-ylmethyl)-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 93171377) has the molecular formula C27H33N3O4S and a molecular weight of 495.65 g/mol. Its IUPAC name is 3-ethyl-1-(furan-2-ylmethyl)-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: 3-ethyl-1-(furan-2-ylmethyl)-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: 93171377
• Molecular Formula: C27H33N3O4S
• Molecular Weight: 495.65 g/mol
• Exact Mass: 495.22
• IUPAC Name: 3-ethyl-1-(furan-2-ylmethyl)-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: CCNC(=O)N(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C(C)C)cc1)Cc1ccco1
• InChI: InChI=1S/C27H33N3O4S/c1-4-28-27(32)29(16-22-6-5-14-33-22)17-26(31)30-13-11-25-23(12-15-35-25)24(30)18-34-21-9-7-20(8-10-21)19(2)3/h5-10,12,14-15,19,24H,4,11,13,16-18H2,1-3H3,(H,28,32)/t24-/m1/s1
• InChIKey: TWSLEUPVRARAKE-XMMPIXPASA-N
• XLogP: 5.20
• TPSA: 75.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.65
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(furan-2-ylmethyl)-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 3-ethyl-1-(furan-2-ylmethyl)-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 93171377) is 3-ethyl-1-(furan-2-ylmethyl)-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 3-ethyl-1-(furan-2-ylmethyl)-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 3-ethyl-1-(furan-2-ylmethyl)-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 CCNC(=O)N(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C(C)C)cc1)Cc1ccco1.

What is the InChIKey of 3-ethyl-1-(furan-2-ylmethyl)-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 TWSLEUPVRARAKE-XMMPIXPASA-N. The full InChI is InChI=1S/C27H33N3O4S/c1-4-28-27(32)29(16-22-6-5-14-33-22)17-26(31)30-13-11-25-23(12-15-35-25)24(30)18-34-21-9-7-20(8-10-21)19(2)3/h5-10,12,14-15,19,24H,4,11,13,16-18H2,1-3H3,(H,28,32)/t24-/m1/s1.

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

3-ethyl-1-(furan-2-ylmethyl)-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 495.65 g/mol, XLogP of 5.20, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-1-(furan-2-ylmethyl)-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 93171377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).