2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxothieno[2,3-d]pyrimidin-3-yl]-3-pyrrolidin-1-ylpropanal

C20H17ClF3N3O2S — CID 129219225

IUPAC2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxothieno[2,3-d]pyrimidin-3-yl]-3-pyrrolidin-1-ylpropanal
SMILESO=CC(CN1CCCC1)n1cnc2scc(-c3ccc(Cl)c(C(F)(F)F)c3)c2c1=O
InChIInChI=1S/C20H17ClF3N3O2S/c21-16-4-3-12(7-15(16)20(22,23)24)14-10-30-18-17(14)19(29)27(11-25-18)13(9-28)8-26-5-1-2-6-26/h3-4,7,9-11,13H,1-2,5-6,8H2
InChIKeyNVUIUAZGSINSNQ-UHFFFAOYSA-N
MW455.89 g/mol
LogP4.63
Rot. Bonds5

About 2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxothieno[2,3-d]pyrimidin-3-yl]-3-pyrrolidin-1-ylpropanal

2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxothieno[2,3-d]pyrimidin-3-yl]-3-pyrrolidin-1-ylpropanal (PubChem CID 129219225) has the molecular formula C20H17ClF3N3O2S and a molecular weight of 455.89 g/mol. Its IUPAC name is 2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxothieno[2,3-d]pyrimidin-3-yl]-3-pyrrolidin-1-ylpropanal.

Molecular Properties

Compound Name2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxothieno[2,3-d]pyrimidin-3-yl]-3-pyrrolidin-1-ylpropanal
PubChem CID129219225
Molecular FormulaC20H17ClF3N3O2S
Molecular Weight455.89 g/mol
Exact Mass455.07
IUPAC Name2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxothieno[2,3-d]pyrimidin-3-yl]-3-pyrrolidin-1-ylpropanal
SMILESO=CC(CN1CCCC1)n1cnc2scc(-c3ccc(Cl)c(C(F)(F)F)c3)c2c1=O
InChIInChI=1S/C20H17ClF3N3O2S/c21-16-4-3-12(7-15(16)20(22,23)24)14-10-30-18-17(14)19(29)27(11-25-18)13(9-28)8-26-5-1-2-6-26/h3-4,7,9-11,13H,1-2,5-6,8H2
InChIKeyNVUIUAZGSINSNQ-UHFFFAOYSA-N
XLogP4.63
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.89
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxothieno[2,3-d]pyrimidin-3-yl]-3-pyrrolidin-1-ylpropanal?
The IUPAC name of 2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxothieno[2,3-d]pyrimidin-3-yl]-3-pyrrolidin-1-ylpropanal (CID 129219225) is 2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxothieno[2,3-d]pyrimidin-3-yl]-3-pyrrolidin-1-ylpropanal.
What is the SMILES notation for 2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxothieno[2,3-d]pyrimidin-3-yl]-3-pyrrolidin-1-ylpropanal?
The canonical SMILES for 2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxothieno[2,3-d]pyrimidin-3-yl]-3-pyrrolidin-1-ylpropanal is O=CC(CN1CCCC1)n1cnc2scc(-c3ccc(Cl)c(C(F)(F)F)c3)c2c1=O.
What is the InChIKey of 2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxothieno[2,3-d]pyrimidin-3-yl]-3-pyrrolidin-1-ylpropanal?
The InChIKey is NVUIUAZGSINSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N3O2S/c21-16-4-3-12(7-15(16)20(22,23)24)14-10-30-18-17(14)19(29)27(11-25-18)13(9-28)8-26-5-1-2-6-26/h3-4,7,9-11,13H,1-2,5-6,8H2.
What are the key properties of 2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxothieno[2,3-d]pyrimidin-3-yl]-3-pyrrolidin-1-ylpropanal?
2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxothieno[2,3-d]pyrimidin-3-yl]-3-pyrrolidin-1-ylpropanal has a molecular weight of 455.89 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxothieno[2,3-d]pyrimidin-3-yl]-3-pyrrolidin-1-ylpropanal is sourced from PubChem (CID 129219225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).