2-[(2-benzyl-6-isocyano-5-methylthieno[2,3-d]pyrimidin-4-yl)-methylamino]ethanol

C18H18N4OS — CID 58727556

IUPAC2-[(2-benzyl-6-isocyano-5-methylthieno[2,3-d]pyrimidin-4-yl)-methylamino]ethanol
SMILES[C-]#[N+]c1sc2nc(Cc3ccccc3)nc(N(C)CCO)c2c1C
InChIInChI=1S/C18H18N4OS/c1-12-15-16(22(3)9-10-23)20-14(11-13-7-5-4-6-8-13)21-18(15)24-17(12)19-2/h4-8,23H,9-11H2,1,3H3
InChIKeyRDBNJHCDIRMEHM-UHFFFAOYSA-N
MW338.44 g/mol
LogP3.57
Rot. Bonds5

About 2-[(2-benzyl-6-isocyano-5-methylthieno[2,3-d]pyrimidin-4-yl)-methylamino]ethanol

2-[(2-benzyl-6-isocyano-5-methylthieno[2,3-d]pyrimidin-4-yl)-methylamino]ethanol (PubChem CID 58727556) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is 2-[(2-benzyl-6-isocyano-5-methylthieno[2,3-d]pyrimidin-4-yl)-methylamino]ethanol.

Molecular Properties

Compound Name2-[(2-benzyl-6-isocyano-5-methylthieno[2,3-d]pyrimidin-4-yl)-methylamino]ethanol
PubChem CID58727556
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC Name2-[(2-benzyl-6-isocyano-5-methylthieno[2,3-d]pyrimidin-4-yl)-methylamino]ethanol
SMILES[C-]#[N+]c1sc2nc(Cc3ccccc3)nc(N(C)CCO)c2c1C
InChIInChI=1S/C18H18N4OS/c1-12-15-16(22(3)9-10-23)20-14(11-13-7-5-4-6-8-13)21-18(15)24-17(12)19-2/h4-8,23H,9-11H2,1,3H3
InChIKeyRDBNJHCDIRMEHM-UHFFFAOYSA-N
XLogP3.57
TPSA53.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-benzyl-6-isocyano-5-methylthieno[2,3-d]pyrimidin-4-yl)-methylamino]ethanol?
The IUPAC name of 2-[(2-benzyl-6-isocyano-5-methylthieno[2,3-d]pyrimidin-4-yl)-methylamino]ethanol (CID 58727556) is 2-[(2-benzyl-6-isocyano-5-methylthieno[2,3-d]pyrimidin-4-yl)-methylamino]ethanol.
What is the SMILES notation for 2-[(2-benzyl-6-isocyano-5-methylthieno[2,3-d]pyrimidin-4-yl)-methylamino]ethanol?
The canonical SMILES for 2-[(2-benzyl-6-isocyano-5-methylthieno[2,3-d]pyrimidin-4-yl)-methylamino]ethanol is [C-]#[N+]c1sc2nc(Cc3ccccc3)nc(N(C)CCO)c2c1C.
What is the InChIKey of 2-[(2-benzyl-6-isocyano-5-methylthieno[2,3-d]pyrimidin-4-yl)-methylamino]ethanol?
The InChIKey is RDBNJHCDIRMEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS/c1-12-15-16(22(3)9-10-23)20-14(11-13-7-5-4-6-8-13)21-18(15)24-17(12)19-2/h4-8,23H,9-11H2,1,3H3.
What are the key properties of 2-[(2-benzyl-6-isocyano-5-methylthieno[2,3-d]pyrimidin-4-yl)-methylamino]ethanol?
2-[(2-benzyl-6-isocyano-5-methylthieno[2,3-d]pyrimidin-4-yl)-methylamino]ethanol has a molecular weight of 338.44 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-benzyl-6-isocyano-5-methylthieno[2,3-d]pyrimidin-4-yl)-methylamino]ethanol is sourced from PubChem (CID 58727556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).