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

C9H8BrN3O3S — CID 146371586

IUPAC1-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)ethylcarbamic acid
SMILESCC(NC(=O)O)c1nc2cc(Br)sc2c(=O)[nH]1
InChIInChI=1S/C9H8BrN3O3S/c1-3(11-9(15)16)7-12-4-2-5(10)17-6(4)8(14)13-7/h2-3,11H,1H3,(H,15,16)(H,12,13,14)
InChIKeyUGENSBDXTLQHFW-UHFFFAOYSA-N
MW318.15 g/mol
LogP2.08
Rot. Bonds2

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

1-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)ethylcarbamic acid (PubChem CID 146371586) has the molecular formula C9H8BrN3O3S and a molecular weight of 318.15 g/mol. Its IUPAC name is 1-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)ethylcarbamic acid.

Molecular Properties

Compound Name1-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)ethylcarbamic acid
PubChem CID146371586
Molecular FormulaC9H8BrN3O3S
Molecular Weight318.15 g/mol
Exact Mass316.95
IUPAC Name1-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)ethylcarbamic acid
SMILESCC(NC(=O)O)c1nc2cc(Br)sc2c(=O)[nH]1
InChIInChI=1S/C9H8BrN3O3S/c1-3(11-9(15)16)7-12-4-2-5(10)17-6(4)8(14)13-7/h2-3,11H,1H3,(H,15,16)(H,12,13,14)
InChIKeyUGENSBDXTLQHFW-UHFFFAOYSA-N
XLogP2.08
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.15
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)-2-methylpropyl]-methylcarbamic acid
CID 146371634
[2-methyl-1-[4-oxo-6-(1H-pyrrol-3-yl)-3H-thieno[3,2-d]pyrimidin-2-yl]propyl]carbamic acid
CID 137315852
[2-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)cyclohexyl]carbamic acid
CID 136603352
[2-methyl-1-[4-oxo-6-(1-tritylimidazol-4-yl)-3H-thieno[3,2-d]pyrimidin-2-yl]propyl]carbamic acid
CID 146371633
tert-butyl N-[(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]carbamate;propane
CID 142482212
2-methyl-4-oxo-3H-thieno[3,2-d]pyrimidine-6-carboxylic acid
CID 136597140
N-[1-(1H-benzimidazol-2-yl)ethyl]-5-bromo-4-methylthiophene-2-carboxamide
CID 79937377
6-bromo-2-[(2S)-piperidin-2-yl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 141428600
(1R,6R)-4-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid
CID 136603523
1-(5-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylcarbamic acid
CID 136629126
tert-butyl N-[(1S)-1-[6-(1H-imidazol-5-yl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-2-methylpropyl]carbamate
CID 142482182
N-[2-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]amino]-2-oxoethyl]-5-bromo-N-methylthiophene-2-carboxamide
CID 52671396

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)ethylcarbamic acid?
The IUPAC name of 1-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)ethylcarbamic acid (CID 146371586) is 1-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)ethylcarbamic acid.
What is the SMILES notation for 1-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)ethylcarbamic acid?
The canonical SMILES for 1-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)ethylcarbamic acid is CC(NC(=O)O)c1nc2cc(Br)sc2c(=O)[nH]1.
What is the InChIKey of 1-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)ethylcarbamic acid?
The InChIKey is UGENSBDXTLQHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN3O3S/c1-3(11-9(15)16)7-12-4-2-5(10)17-6(4)8(14)13-7/h2-3,11H,1H3,(H,15,16)(H,12,13,14).
What are the key properties of 1-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)ethylcarbamic acid?
1-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)ethylcarbamic acid has a molecular weight of 318.15 g/mol, XLogP of 2.08, 2 rotatable bonds, 3 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)ethylcarbamic acid is sourced from PubChem (CID 146371586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).