ethyl 2-chloro-4-(1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine-5-carboxylate

C14H17ClN4O2S — CID 82065887

IUPACethyl 2-chloro-4-(1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1csc2nc(Cl)nc(N3CCCNCC3)c12
InChIInChI=1S/C14H17ClN4O2S/c1-2-21-13(20)9-8-22-12-10(9)11(17-14(15)18-12)19-6-3-4-16-5-7-19/h8,16H,2-7H2,1H3
InChIKeyMVFVSDIOIMNTLR-UHFFFAOYSA-N
MW340.84 g/mol
LogP2.32
Rot. Bonds3

About ethyl 2-chloro-4-(1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine-5-carboxylate

ethyl 2-chloro-4-(1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine-5-carboxylate (PubChem CID 82065887) has the molecular formula C14H17ClN4O2S and a molecular weight of 340.84 g/mol. Its IUPAC name is ethyl 2-chloro-4-(1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-chloro-4-(1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine-5-carboxylate
PubChem CID82065887
Molecular FormulaC14H17ClN4O2S
Molecular Weight340.84 g/mol
Exact Mass340.08
IUPAC Nameethyl 2-chloro-4-(1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1csc2nc(Cl)nc(N3CCCNCC3)c12
InChIInChI=1S/C14H17ClN4O2S/c1-2-21-13(20)9-8-22-12-10(9)11(17-14(15)18-12)19-6-3-4-16-5-7-19/h8,16H,2-7H2,1H3
InChIKeyMVFVSDIOIMNTLR-UHFFFAOYSA-N
XLogP2.32
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.84
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-4-(1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-chloro-4-(1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine-5-carboxylate (CID 82065887) is ethyl 2-chloro-4-(1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-chloro-4-(1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-chloro-4-(1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine-5-carboxylate is CCOC(=O)c1csc2nc(Cl)nc(N3CCCNCC3)c12.
What is the InChIKey of ethyl 2-chloro-4-(1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is MVFVSDIOIMNTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O2S/c1-2-21-13(20)9-8-22-12-10(9)11(17-14(15)18-12)19-6-3-4-16-5-7-19/h8,16H,2-7H2,1H3.
What are the key properties of ethyl 2-chloro-4-(1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine-5-carboxylate?
ethyl 2-chloro-4-(1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 340.84 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-4-(1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 82065887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).