2-[(1R)-1-chloroethyl]-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one

C10H11ClN2OS — CID 93213420

IUPAC2-[(1R)-1-chloroethyl]-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCc1cc2c(=O)[nH]c([C@@H](C)Cl)nc2s1
InChIInChI=1S/C10H11ClN2OS/c1-3-6-4-7-9(14)12-8(5(2)11)13-10(7)15-6/h4-5H,3H2,1-2H3,(H,12,13,14)/t5-/m1/s1
InChIKeyVCBDFMWMIKQAPL-RXMQYKEDSA-N
MW242.73 g/mol
LogP2.85
Rot. Bonds2

About 2-[(1R)-1-chloroethyl]-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[(1R)-1-chloroethyl]-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 93213420) has the molecular formula C10H11ClN2OS and a molecular weight of 242.73 g/mol. Its IUPAC name is 2-[(1R)-1-chloroethyl]-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(1R)-1-chloroethyl]-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID93213420
Molecular FormulaC10H11ClN2OS
Molecular Weight242.73 g/mol
Exact Mass242.03
IUPAC Name2-[(1R)-1-chloroethyl]-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCc1cc2c(=O)[nH]c([C@@H](C)Cl)nc2s1
InChIInChI=1S/C10H11ClN2OS/c1-3-6-4-7-9(14)12-8(5(2)11)13-10(7)15-6/h4-5H,3H2,1-2H3,(H,12,13,14)/t5-/m1/s1
InChIKeyVCBDFMWMIKQAPL-RXMQYKEDSA-N
XLogP2.85
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.73
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-chloroethyl]-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(1R)-1-chloroethyl]-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 93213420) is 2-[(1R)-1-chloroethyl]-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(1R)-1-chloroethyl]-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(1R)-1-chloroethyl]-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one is CCc1cc2c(=O)[nH]c([C@@H](C)Cl)nc2s1.
What is the InChIKey of 2-[(1R)-1-chloroethyl]-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is VCBDFMWMIKQAPL-RXMQYKEDSA-N. The full InChI is InChI=1S/C10H11ClN2OS/c1-3-6-4-7-9(14)12-8(5(2)11)13-10(7)15-6/h4-5H,3H2,1-2H3,(H,12,13,14)/t5-/m1/s1.
What are the key properties of 2-[(1R)-1-chloroethyl]-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[(1R)-1-chloroethyl]-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 242.73 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-chloroethyl]-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 93213420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).