[1-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)-2-methylpropyl]-methylcarbamic acid

C12H14BrN3O3S — CID 146371634

IUPAC[1-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)-2-methylpropyl]-methylcarbamic acid
SMILESCC(C)C(c1nc2cc(Br)sc2c(=O)[nH]1)N(C)C(=O)O
InChIInChI=1S/C12H14BrN3O3S/c1-5(2)8(16(3)12(18)19)10-14-6-4-7(13)20-9(6)11(17)15-10/h4-5,8H,1-3H3,(H,18,19)(H,14,15,17)
InChIKeyIEQPFJQASIWOMU-UHFFFAOYSA-N
MW360.23 g/mol
LogP3.05
Rot. Bonds3

About [1-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)-2-methylpropyl]-methylcarbamic acid

[1-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)-2-methylpropyl]-methylcarbamic acid (PubChem CID 146371634) has the molecular formula C12H14BrN3O3S and a molecular weight of 360.23 g/mol. Its IUPAC name is [1-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)-2-methylpropyl]-methylcarbamic acid.

Molecular Properties

Compound Name[1-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)-2-methylpropyl]-methylcarbamic acid
PubChem CID146371634
Molecular FormulaC12H14BrN3O3S
Molecular Weight360.23 g/mol
Exact Mass358.99
IUPAC Name[1-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)-2-methylpropyl]-methylcarbamic acid
SMILESCC(C)C(c1nc2cc(Br)sc2c(=O)[nH]1)N(C)C(=O)O
InChIInChI=1S/C12H14BrN3O3S/c1-5(2)8(16(3)12(18)19)10-14-6-4-7(13)20-9(6)11(17)15-10/h4-5,8H,1-3H3,(H,18,19)(H,14,15,17)
InChIKeyIEQPFJQASIWOMU-UHFFFAOYSA-N
XLogP3.05
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.23
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)-2-methylpropyl]-methylcarbamic acid?
The IUPAC name of [1-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)-2-methylpropyl]-methylcarbamic acid (CID 146371634) is [1-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)-2-methylpropyl]-methylcarbamic acid.
What is the SMILES notation for [1-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)-2-methylpropyl]-methylcarbamic acid?
The canonical SMILES for [1-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)-2-methylpropyl]-methylcarbamic acid is CC(C)C(c1nc2cc(Br)sc2c(=O)[nH]1)N(C)C(=O)O.
What is the InChIKey of [1-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)-2-methylpropyl]-methylcarbamic acid?
The InChIKey is IEQPFJQASIWOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O3S/c1-5(2)8(16(3)12(18)19)10-14-6-4-7(13)20-9(6)11(17)15-10/h4-5,8H,1-3H3,(H,18,19)(H,14,15,17).
What are the key properties of [1-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)-2-methylpropyl]-methylcarbamic acid?
[1-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)-2-methylpropyl]-methylcarbamic acid has a molecular weight of 360.23 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)-2-methylpropyl]-methylcarbamic acid is sourced from PubChem (CID 146371634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).