5-(4-chlorophenyl)-3-[(1-methylindol-3-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-one

C22H15ClN4OS — CID 3242344

IUPAC5-(4-chlorophenyl)-3-[(1-methylindol-3-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-one
SMILESCn1cc(C=Nn2cnc3scc(-c4ccc(Cl)cc4)c3c2=O)c2ccccc21
InChIInChI=1S/C22H15ClN4OS/c1-26-11-15(17-4-2-3-5-19(17)26)10-25-27-13-24-21-20(22(27)28)18(12-29-21)14-6-8-16(23)9-7-14/h2-13H,1H3
InChIKeyFGPRJQDJDHNLQF-UHFFFAOYSA-N
MW418.91 g/mol
LogP5.15
Rot. Bonds3

About 5-(4-chlorophenyl)-3-[(1-methylindol-3-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-one

5-(4-chlorophenyl)-3-[(1-methylindol-3-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-one (PubChem CID 3242344) has the molecular formula C22H15ClN4OS and a molecular weight of 418.91 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-[(1-methylindol-3-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-3-[(1-methylindol-3-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-one
PubChem CID3242344
Molecular FormulaC22H15ClN4OS
Molecular Weight418.91 g/mol
Exact Mass418.07
IUPAC Name5-(4-chlorophenyl)-3-[(1-methylindol-3-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-one
SMILESCn1cc(C=Nn2cnc3scc(-c4ccc(Cl)cc4)c3c2=O)c2ccccc21
InChIInChI=1S/C22H15ClN4OS/c1-26-11-15(17-4-2-3-5-19(17)26)10-25-27-13-24-21-20(22(27)28)18(12-29-21)14-6-8-16(23)9-7-14/h2-13H,1H3
InChIKeyFGPRJQDJDHNLQF-UHFFFAOYSA-N
XLogP5.15
TPSA52.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.91
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-3-[(1-methylindol-3-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(4-chlorophenyl)-3-[(1-methylindol-3-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-one (CID 3242344) is 5-(4-chlorophenyl)-3-[(1-methylindol-3-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(4-chlorophenyl)-3-[(1-methylindol-3-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(4-chlorophenyl)-3-[(1-methylindol-3-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-one is Cn1cc(C=Nn2cnc3scc(-c4ccc(Cl)cc4)c3c2=O)c2ccccc21.
What is the InChIKey of 5-(4-chlorophenyl)-3-[(1-methylindol-3-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is FGPRJQDJDHNLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN4OS/c1-26-11-15(17-4-2-3-5-19(17)26)10-25-27-13-24-21-20(22(27)28)18(12-29-21)14-6-8-16(23)9-7-14/h2-13H,1H3.
What are the key properties of 5-(4-chlorophenyl)-3-[(1-methylindol-3-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-one?
5-(4-chlorophenyl)-3-[(1-methylindol-3-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 418.91 g/mol, XLogP of 5.15, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-3-[(1-methylindol-3-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 3242344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).