[2-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)cyclohexyl]carbamic acid

C13H14BrN3O3S — CID 136603352

IUPAC[2-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)cyclohexyl]carbamic acid
SMILESO=C(O)NC1CCCCC1c1nc2cc(Br)sc2c(=O)[nH]1
InChIInChI=1S/C13H14BrN3O3S/c14-9-5-8-10(21-9)12(18)17-11(15-8)6-3-1-2-4-7(6)16-13(19)20/h5-7,16H,1-4H2,(H,19,20)(H,15,17,18)
InChIKeyGUIKHULRKWRPCQ-UHFFFAOYSA-N
MW372.24 g/mol
LogP3.04
Rot. Bonds2

About [2-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)cyclohexyl]carbamic acid

[2-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)cyclohexyl]carbamic acid (PubChem CID 136603352) has the molecular formula C13H14BrN3O3S and a molecular weight of 372.24 g/mol. Its IUPAC name is [2-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[2-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)cyclohexyl]carbamic acid
PubChem CID136603352
Molecular FormulaC13H14BrN3O3S
Molecular Weight372.24 g/mol
Exact Mass370.99
IUPAC Name[2-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)cyclohexyl]carbamic acid
SMILESO=C(O)NC1CCCCC1c1nc2cc(Br)sc2c(=O)[nH]1
InChIInChI=1S/C13H14BrN3O3S/c14-9-5-8-10(21-9)12(18)17-11(15-8)6-3-1-2-4-7(6)16-13(19)20/h5-7,16H,1-4H2,(H,19,20)(H,15,17,18)
InChIKeyGUIKHULRKWRPCQ-UHFFFAOYSA-N
XLogP3.04
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.24
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)cyclohexyl]carbamic acid?
The IUPAC name of [2-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)cyclohexyl]carbamic acid (CID 136603352) is [2-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)cyclohexyl]carbamic acid.
What is the SMILES notation for [2-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)cyclohexyl]carbamic acid?
The canonical SMILES for [2-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)cyclohexyl]carbamic acid is O=C(O)NC1CCCCC1c1nc2cc(Br)sc2c(=O)[nH]1.
What is the InChIKey of [2-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)cyclohexyl]carbamic acid?
The InChIKey is GUIKHULRKWRPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O3S/c14-9-5-8-10(21-9)12(18)17-11(15-8)6-3-1-2-4-7(6)16-13(19)20/h5-7,16H,1-4H2,(H,19,20)(H,15,17,18).
What are the key properties of [2-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)cyclohexyl]carbamic acid?
[2-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)cyclohexyl]carbamic acid has a molecular weight of 372.24 g/mol, XLogP of 3.04, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)cyclohexyl]carbamic acid is sourced from PubChem (CID 136603352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).