3-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-1-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]urea

C18H18N4O4S — CID 135920679

About 3-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-1-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]urea

3-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-1-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]urea (PubChem CID 135920679) has the molecular formula C18H18N4O4S and a molecular weight of 386.43 g/mol. Its IUPAC name is 3-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-1-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]urea.

Molecular Properties

• Compound Name: 3-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-1-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]urea
• PubChem CID: 135920679
• Molecular Formula: C18H18N4O4S
• Molecular Weight: 386.43 g/mol
• Exact Mass: 386.10
• IUPAC Name: 3-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-1-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]urea
• SMILES: C[C@H](NC(=O)N(C)Cc1nc2ccsc2c(=O)[nH]1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H18N4O4S/c1-10(11-3-4-13-14(7-11)26-9-25-13)19-18(24)22(2)8-15-20-12-5-6-27-16(12)17(23)21-15/h3-7,10H,8-9H2,1-2H3,(H,19,24)(H,20,21,23)/t10-/m0/s1
• InChIKey: FJSPDLUFHMBMQI-JTQLQIEISA-N
• XLogP: 2.62
• TPSA: 96.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.43
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-1-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]urea?

The IUPAC name of 3-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-1-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]urea (CID 135920679) is 3-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-1-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]urea.

What is the SMILES notation for 3-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-1-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]urea?

The canonical SMILES for 3-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-1-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]urea is C[C@H](NC(=O)N(C)Cc1nc2ccsc2c(=O)[nH]1)c1ccc2c(c1)OCO2.

What is the InChIKey of 3-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-1-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]urea?

The InChIKey is FJSPDLUFHMBMQI-JTQLQIEISA-N. The full InChI is InChI=1S/C18H18N4O4S/c1-10(11-3-4-13-14(7-11)26-9-25-13)19-18(24)22(2)8-15-20-12-5-6-27-16(12)17(23)21-15/h3-7,10H,8-9H2,1-2H3,(H,19,24)(H,20,21,23)/t10-/m0/s1.

What are the key properties of 3-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-1-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]urea?

3-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-1-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]urea has a molecular weight of 386.43 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-1-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]urea is sourced from PubChem (CID 135920679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).