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

C9H7ClN2O2S — CID 56687059

IUPACethyl 4-chlorothieno[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1csc2ncnc(Cl)c12
InChIInChI=1S/C9H7ClN2O2S/c1-2-14-9(13)5-3-15-8-6(5)7(10)11-4-12-8/h3-4H,2H2,1H3
InChIKeyMHFSKNOBTNLWKM-UHFFFAOYSA-N
MW242.69 g/mol
LogP2.52
Rot. Bonds2

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

ethyl 4-chlorothieno[2,3-d]pyrimidine-5-carboxylate (PubChem CID 56687059) has the molecular formula C9H7ClN2O2S and a molecular weight of 242.69 g/mol. Its IUPAC name is ethyl 4-chlorothieno[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-chlorothieno[2,3-d]pyrimidine-5-carboxylate
PubChem CID56687059
Molecular FormulaC9H7ClN2O2S
Molecular Weight242.69 g/mol
Exact Mass241.99
IUPAC Nameethyl 4-chlorothieno[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1csc2ncnc(Cl)c12
InChIInChI=1S/C9H7ClN2O2S/c1-2-14-9(13)5-3-15-8-6(5)7(10)11-4-12-8/h3-4H,2H2,1H3
InChIKeyMHFSKNOBTNLWKM-UHFFFAOYSA-N
XLogP2.52
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.69
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2,4-dichlorothieno[2,3-d]pyrimidine-5-carboxylate
CID 82097838
ethyl 4-amino-2-chlorothieno[2,3-d]pyrimidine-5-carboxylate
CID 82065924
ethyl 4-chloro-5-hydroxythieno[2,3-d]pyrimidine-6-carboxylate
CID 86604626
ethyl 4-[(2-methoxycarbonylthiophen-3-yl)amino]thieno[2,3-d]pyrimidine-5-carboxylate
CID 84555309
ethyl 2-chloro-4-(diethylamino)thieno[2,3-d]pyrimidine-5-carboxylate
CID 93214001
ethyl 3-(2-bromoethyl)-4-chlorothieno[3,2-c]pyridine-7-carboxylate
CID 174549944
ethyl 2-bromo-4-chloropyrimidine-5-carboxylate
CID 131528949
ethyl 4-[[3-(trifluoromethyl)phenyl]methylamino]thieno[2,3-d]pyrimidine-5-carboxylate
CID 84556426
ethyl 2-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxylate
CID 82338161
ethyl 5-carbonochloridoyl-2-chloropyridine-4-carboxylate
CID 163257915
ethyl 2-chloro-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-5-carboxylate
CID 82065875
ethane;ethyl 7-chloro-3-methylthieno[3,2-b]pyridine-6-carboxylate
CID 176685506

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chlorothieno[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-chlorothieno[2,3-d]pyrimidine-5-carboxylate (CID 56687059) is ethyl 4-chlorothieno[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-chlorothieno[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-chlorothieno[2,3-d]pyrimidine-5-carboxylate is CCOC(=O)c1csc2ncnc(Cl)c12.
What is the InChIKey of ethyl 4-chlorothieno[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is MHFSKNOBTNLWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2O2S/c1-2-14-9(13)5-3-15-8-6(5)7(10)11-4-12-8/h3-4H,2H2,1H3.
What are the key properties of ethyl 4-chlorothieno[2,3-d]pyrimidine-5-carboxylate?
ethyl 4-chlorothieno[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 242.69 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chlorothieno[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 56687059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).