2,2,2-trichloroethyl 1,2,3,4-tetrahydrothieno[2,3-d]pyrimidine-6-carboxylate

C9H9Cl3N2O2S — CID 139993854

IUPAC2,2,2-trichloroethyl 1,2,3,4-tetrahydrothieno[2,3-d]pyrimidine-6-carboxylate
SMILESO=C(OCC(Cl)(Cl)Cl)c1cc2c(s1)NCNC2
InChIInChI=1S/C9H9Cl3N2O2S/c10-9(11,12)3-16-8(15)6-1-5-2-13-4-14-7(5)17-6/h1,13-14H,2-4H2
InChIKeyTWCDLSOMEBRNCP-UHFFFAOYSA-N
MW315.61 g/mol
LogP2.75
Rot. Bonds2

About 2,2,2-trichloroethyl 1,2,3,4-tetrahydrothieno[2,3-d]pyrimidine-6-carboxylate

2,2,2-trichloroethyl 1,2,3,4-tetrahydrothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 139993854) has the molecular formula C9H9Cl3N2O2S and a molecular weight of 315.61 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 1,2,3,4-tetrahydrothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name2,2,2-trichloroethyl 1,2,3,4-tetrahydrothieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID139993854
Molecular FormulaC9H9Cl3N2O2S
Molecular Weight315.61 g/mol
Exact Mass313.95
IUPAC Name2,2,2-trichloroethyl 1,2,3,4-tetrahydrothieno[2,3-d]pyrimidine-6-carboxylate
SMILESO=C(OCC(Cl)(Cl)Cl)c1cc2c(s1)NCNC2
InChIInChI=1S/C9H9Cl3N2O2S/c10-9(11,12)3-16-8(15)6-1-5-2-13-4-14-7(5)17-6/h1,13-14H,2-4H2
InChIKeyTWCDLSOMEBRNCP-UHFFFAOYSA-N
XLogP2.75
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.61
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-Fluorophenyl)methyl 1,2,3,4-tetrahydrothieno[2,3-d]pyrimidine-6-carboxylate
CID 142851214
Ethyl 5-(3-(2-chloroethyl)ureido)-3-methylthiophene-2-carboxylate
CID 66631115
But-3-enyl 1-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate
CID 69722685
Benzyl 1,2,3,4-tetrahydrothieno[2,3-d]pyrimidine-6-carboxylate
CID 69806753
3-methoxy-2,4-dihydro-1H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 69809730
1-Methyl-1,2,3,4-tetrahydro-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 69966652
ethyl 4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 90769145
cyclobutylmethyl 4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 90839167
2-(aziridin-1-yl)ethyl 4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 90864782
1,2,3,4-Tetrahydrothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 90873742
butyl 4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 90939078
1-(dimethylamino)propan-2-yl 4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 91129020

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl 1,2,3,4-tetrahydrothieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of 2,2,2-trichloroethyl 1,2,3,4-tetrahydrothieno[2,3-d]pyrimidine-6-carboxylate (CID 139993854) is 2,2,2-trichloroethyl 1,2,3,4-tetrahydrothieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for 2,2,2-trichloroethyl 1,2,3,4-tetrahydrothieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for 2,2,2-trichloroethyl 1,2,3,4-tetrahydrothieno[2,3-d]pyrimidine-6-carboxylate is O=C(OCC(Cl)(Cl)Cl)c1cc2c(s1)NCNC2.
What is the InChIKey of 2,2,2-trichloroethyl 1,2,3,4-tetrahydrothieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is TWCDLSOMEBRNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl3N2O2S/c10-9(11,12)3-16-8(15)6-1-5-2-13-4-14-7(5)17-6/h1,13-14H,2-4H2.
What are the key properties of 2,2,2-trichloroethyl 1,2,3,4-tetrahydrothieno[2,3-d]pyrimidine-6-carboxylate?
2,2,2-trichloroethyl 1,2,3,4-tetrahydrothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 315.61 g/mol, XLogP of 2.75, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl 1,2,3,4-tetrahydrothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 139993854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).