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

C22H16N4OS — CID 6997824

IUPAC3-[(E)-(1-methylindol-3-yl)methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one
SMILESCn1cc(/C=N/n2cnc3scc(-c4ccccc4)c3c2=O)c2ccccc21
InChIInChI=1S/C22H16N4OS/c1-25-12-16(17-9-5-6-10-19(17)25)11-24-26-14-23-21-20(22(26)27)18(13-28-21)15-7-3-2-4-8-15/h2-14H,1H3/b24-11+
InChIKeyUTIFKYHFPMYVDS-BHGWPJFGSA-N
MW384.46 g/mol
LogP4.50
Rot. Bonds3

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

3-[(E)-(1-methylindol-3-yl)methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one (PubChem CID 6997824) has the molecular formula C22H16N4OS and a molecular weight of 384.46 g/mol. Its IUPAC name is 3-[(E)-(1-methylindol-3-yl)methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(E)-(1-methylindol-3-yl)methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one
PubChem CID6997824
Molecular FormulaC22H16N4OS
Molecular Weight384.46 g/mol
Exact Mass384.10
IUPAC Name3-[(E)-(1-methylindol-3-yl)methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one
SMILESCn1cc(/C=N/n2cnc3scc(-c4ccccc4)c3c2=O)c2ccccc21
InChIInChI=1S/C22H16N4OS/c1-25-12-16(17-9-5-6-10-19(17)25)11-24-26-14-23-21-20(22(26)27)18(13-28-21)15-7-3-2-4-8-15/h2-14H,1H3/b24-11+
InChIKeyUTIFKYHFPMYVDS-BHGWPJFGSA-N
XLogP4.50
TPSA52.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 54.50
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 3-[(E)-(1-methylindol-3-yl)methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(E)-(1-methylindol-3-yl)methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one (CID 6997824) is 3-[(E)-(1-methylindol-3-yl)methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(E)-(1-methylindol-3-yl)methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(E)-(1-methylindol-3-yl)methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one is Cn1cc(/C=N/n2cnc3scc(-c4ccccc4)c3c2=O)c2ccccc21.
What is the InChIKey of 3-[(E)-(1-methylindol-3-yl)methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is UTIFKYHFPMYVDS-BHGWPJFGSA-N. The full InChI is InChI=1S/C22H16N4OS/c1-25-12-16(17-9-5-6-10-19(17)25)11-24-26-14-23-21-20(22(26)27)18(13-28-21)15-7-3-2-4-8-15/h2-14H,1H3/b24-11+.
What are the key properties of 3-[(E)-(1-methylindol-3-yl)methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one?
3-[(E)-(1-methylindol-3-yl)methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 384.46 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(1-methylindol-3-yl)methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 6997824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).