4-[6-ethyl-4-[(4-fluorophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]-2-oxobutanal

C19H18FN3O2S — CID 174519808

IUPAC4-[6-ethyl-4-[(4-fluorophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]-2-oxobutanal
SMILESCCc1cc2c(NCc3ccc(F)cc3)nc(CCC(=O)C=O)nc2s1
InChIInChI=1S/C19H18FN3O2S/c1-2-15-9-16-18(21-10-12-3-5-13(20)6-4-12)22-17(23-19(16)26-15)8-7-14(25)11-24/h3-6,9,11H,2,7-8,10H2,1H3,(H,21,22,23)
InChIKeyIYFHDIZDDKVXMN-UHFFFAOYSA-N
MW371.44 g/mol
LogP3.71
Rot. Bonds8

About 4-[6-ethyl-4-[(4-fluorophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]-2-oxobutanal

4-[6-ethyl-4-[(4-fluorophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]-2-oxobutanal (PubChem CID 174519808) has the molecular formula C19H18FN3O2S and a molecular weight of 371.44 g/mol. Its IUPAC name is 4-[6-ethyl-4-[(4-fluorophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]-2-oxobutanal.

Molecular Properties

Compound Name4-[6-ethyl-4-[(4-fluorophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]-2-oxobutanal
PubChem CID174519808
Molecular FormulaC19H18FN3O2S
Molecular Weight371.44 g/mol
Exact Mass371.11
IUPAC Name4-[6-ethyl-4-[(4-fluorophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]-2-oxobutanal
SMILESCCc1cc2c(NCc3ccc(F)cc3)nc(CCC(=O)C=O)nc2s1
InChIInChI=1S/C19H18FN3O2S/c1-2-15-9-16-18(21-10-12-3-5-13(20)6-4-12)22-17(23-19(16)26-15)8-7-14(25)11-24/h3-6,9,11H,2,7-8,10H2,1H3,(H,21,22,23)
InChIKeyIYFHDIZDDKVXMN-UHFFFAOYSA-N
XLogP3.71
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-ethyl-4-[(4-fluorophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]-2-oxobutanal?
The IUPAC name of 4-[6-ethyl-4-[(4-fluorophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]-2-oxobutanal (CID 174519808) is 4-[6-ethyl-4-[(4-fluorophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]-2-oxobutanal.
What is the SMILES notation for 4-[6-ethyl-4-[(4-fluorophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]-2-oxobutanal?
The canonical SMILES for 4-[6-ethyl-4-[(4-fluorophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]-2-oxobutanal is CCc1cc2c(NCc3ccc(F)cc3)nc(CCC(=O)C=O)nc2s1.
What is the InChIKey of 4-[6-ethyl-4-[(4-fluorophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]-2-oxobutanal?
The InChIKey is IYFHDIZDDKVXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O2S/c1-2-15-9-16-18(21-10-12-3-5-13(20)6-4-12)22-17(23-19(16)26-15)8-7-14(25)11-24/h3-6,9,11H,2,7-8,10H2,1H3,(H,21,22,23).
What are the key properties of 4-[6-ethyl-4-[(4-fluorophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]-2-oxobutanal?
4-[6-ethyl-4-[(4-fluorophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]-2-oxobutanal has a molecular weight of 371.44 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-ethyl-4-[(4-fluorophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]-2-oxobutanal is sourced from PubChem (CID 174519808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).