ethyl 2-chloro-4-(diethylamino)thieno[2,3-d]pyrimidine-5-carboxylate

C13H16ClN3O2S — CID 93214001

IUPACethyl 2-chloro-4-(diethylamino)thieno[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1csc2nc(Cl)nc(N(CC)CC)c12
InChIInChI=1S/C13H16ClN3O2S/c1-4-17(5-2)10-9-8(12(18)19-6-3)7-20-11(9)16-13(14)15-10/h7H,4-6H2,1-3H3
InChIKeyVVWJMSWDRPKGIY-UHFFFAOYSA-N
MW313.81 g/mol
LogP3.37
Rot. Bonds5

About ethyl 2-chloro-4-(diethylamino)thieno[2,3-d]pyrimidine-5-carboxylate

ethyl 2-chloro-4-(diethylamino)thieno[2,3-d]pyrimidine-5-carboxylate (PubChem CID 93214001) has the molecular formula C13H16ClN3O2S and a molecular weight of 313.81 g/mol. Its IUPAC name is ethyl 2-chloro-4-(diethylamino)thieno[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-chloro-4-(diethylamino)thieno[2,3-d]pyrimidine-5-carboxylate
PubChem CID93214001
Molecular FormulaC13H16ClN3O2S
Molecular Weight313.81 g/mol
Exact Mass313.07
IUPAC Nameethyl 2-chloro-4-(diethylamino)thieno[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1csc2nc(Cl)nc(N(CC)CC)c12
InChIInChI=1S/C13H16ClN3O2S/c1-4-17(5-2)10-9-8(12(18)19-6-3)7-20-11(9)16-13(14)15-10/h7H,4-6H2,1-3H3
InChIKeyVVWJMSWDRPKGIY-UHFFFAOYSA-N
XLogP3.37
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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 2-chloro-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-5-carboxylate
CID 82065875
ethyl 4-chlorothieno[2,3-d]pyrimidine-5-carboxylate
CID 56687059
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 4-ethyl-5-methylthiophene-3-carboxylate
CID 114748154
ethyl 4-oxo-2-(propan-2-yloxymethyl)-3H-thieno[2,3-d]pyrimidine-5-carboxylate
CID 154766717
2-ethoxycarbonyl-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxylic acid
CID 59652388
ethyl 4-(dichloromethyl)-5-methylthiophene-3-carboxylate
CID 68941601
ethyl 2-bromo-4-chloropyrimidine-5-carboxylate
CID 131528949

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-4-(diethylamino)thieno[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-chloro-4-(diethylamino)thieno[2,3-d]pyrimidine-5-carboxylate (CID 93214001) is ethyl 2-chloro-4-(diethylamino)thieno[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-chloro-4-(diethylamino)thieno[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-chloro-4-(diethylamino)thieno[2,3-d]pyrimidine-5-carboxylate is CCOC(=O)c1csc2nc(Cl)nc(N(CC)CC)c12.
What is the InChIKey of ethyl 2-chloro-4-(diethylamino)thieno[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is VVWJMSWDRPKGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2S/c1-4-17(5-2)10-9-8(12(18)19-6-3)7-20-11(9)16-13(14)15-10/h7H,4-6H2,1-3H3.
What are the key properties of ethyl 2-chloro-4-(diethylamino)thieno[2,3-d]pyrimidine-5-carboxylate?
ethyl 2-chloro-4-(diethylamino)thieno[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 313.81 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-4-(diethylamino)thieno[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 93214001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).