ethyl 2,4-dichlorothieno[2,3-d]pyrimidine-5-carboxylate

C9H6Cl2N2O2S — CID 82097838

IUPACethyl 2,4-dichlorothieno[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1csc2nc(Cl)nc(Cl)c12
InChIInChI=1S/C9H6Cl2N2O2S/c1-2-15-8(14)4-3-16-7-5(4)6(10)12-9(11)13-7/h3H,2H2,1H3
InChIKeyDKSSKTABJDRUCQ-UHFFFAOYSA-N
MW277.13 g/mol
LogP3.17
Rot. Bonds2

About ethyl 2,4-dichlorothieno[2,3-d]pyrimidine-5-carboxylate

ethyl 2,4-dichlorothieno[2,3-d]pyrimidine-5-carboxylate (PubChem CID 82097838) has the molecular formula C9H6Cl2N2O2S and a molecular weight of 277.13 g/mol. Its IUPAC name is ethyl 2,4-dichlorothieno[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dichlorothieno[2,3-d]pyrimidine-5-carboxylate
PubChem CID82097838
Molecular FormulaC9H6Cl2N2O2S
Molecular Weight277.13 g/mol
Exact Mass275.95
IUPAC Nameethyl 2,4-dichlorothieno[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1csc2nc(Cl)nc(Cl)c12
InChIInChI=1S/C9H6Cl2N2O2S/c1-2-15-8(14)4-3-16-7-5(4)6(10)12-9(11)13-7/h3H,2H2,1H3
InChIKeyDKSSKTABJDRUCQ-UHFFFAOYSA-N
XLogP3.17
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.13
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-amino-2-chlorothieno[2,3-d]pyrimidine-5-carboxylate
CID 82065924
ethyl 2-chloro-4-(diethylamino)thieno[2,3-d]pyrimidine-5-carboxylate
CID 93214001
ethyl 4-chlorothieno[2,3-d]pyrimidine-5-carboxylate
CID 56687059
ethyl 2-chloro-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-5-carboxylate
CID 82065875
ethyl 2-chloro-4-(1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine-5-carboxylate
CID 82065887
ethyl 2-chloro-4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]thieno[2,3-d]pyrimidine-5-carboxylate
CID 170270920
ethyl 2-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxylate
CID 82338161
ethyl 2-bromo-4-chloropyrimidine-5-carboxylate
CID 131528949
ethyl 4-oxo-2-(propan-2-yloxymethyl)-3H-thieno[2,3-d]pyrimidine-5-carboxylate
CID 154766717
ethyl 4-ethyl-5-methylthiophene-3-carboxylate
CID 114748154
2-ethoxycarbonyl-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxylic acid
CID 59652388
ethyl 4-(dichloromethyl)-5-methylthiophene-3-carboxylate
CID 68941601

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dichlorothieno[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2,4-dichlorothieno[2,3-d]pyrimidine-5-carboxylate (CID 82097838) is ethyl 2,4-dichlorothieno[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2,4-dichlorothieno[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2,4-dichlorothieno[2,3-d]pyrimidine-5-carboxylate is CCOC(=O)c1csc2nc(Cl)nc(Cl)c12.
What is the InChIKey of ethyl 2,4-dichlorothieno[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is DKSSKTABJDRUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2N2O2S/c1-2-15-8(14)4-3-16-7-5(4)6(10)12-9(11)13-7/h3H,2H2,1H3.
What are the key properties of ethyl 2,4-dichlorothieno[2,3-d]pyrimidine-5-carboxylate?
ethyl 2,4-dichlorothieno[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 277.13 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dichlorothieno[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 82097838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).