3-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-6-ethylthieno[2,3-d]pyrimidin-4-one

C21H21N5OS — CID 9174720

IUPAC3-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-6-ethylthieno[2,3-d]pyrimidin-4-one
SMILESCCc1cc2c(=O)n(/N=C\c3c(C)nn(Cc4ccccc4)c3C)cnc2s1
InChIInChI=1S/C21H21N5OS/c1-4-17-10-18-20(28-17)22-13-26(21(18)27)23-11-19-14(2)24-25(15(19)3)12-16-8-6-5-7-9-16/h5-11,13H,4,12H2,1-3H3/b23-11-
InChIKeyOBYCYNPZOCZLEB-KSEXSDGBSA-N
MW391.50 g/mol
LogP3.76
Rot. Bonds5

About 3-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-6-ethylthieno[2,3-d]pyrimidin-4-one

3-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-6-ethylthieno[2,3-d]pyrimidin-4-one (PubChem CID 9174720) has the molecular formula C21H21N5OS and a molecular weight of 391.50 g/mol. Its IUPAC name is 3-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-6-ethylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-6-ethylthieno[2,3-d]pyrimidin-4-one
PubChem CID9174720
Molecular FormulaC21H21N5OS
Molecular Weight391.50 g/mol
Exact Mass391.15
IUPAC Name3-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-6-ethylthieno[2,3-d]pyrimidin-4-one
SMILESCCc1cc2c(=O)n(/N=C\c3c(C)nn(Cc4ccccc4)c3C)cnc2s1
InChIInChI=1S/C21H21N5OS/c1-4-17-10-18-20(28-17)22-13-26(21(18)27)23-11-19-14(2)24-25(15(19)3)12-16-8-6-5-7-9-16/h5-11,13H,4,12H2,1-3H3/b23-11-
InChIKeyOBYCYNPZOCZLEB-KSEXSDGBSA-N
XLogP3.76
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-6-ethylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-6-ethylthieno[2,3-d]pyrimidin-4-one (CID 9174720) is 3-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-6-ethylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-6-ethylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-6-ethylthieno[2,3-d]pyrimidin-4-one is CCc1cc2c(=O)n(/N=C\c3c(C)nn(Cc4ccccc4)c3C)cnc2s1.
What is the InChIKey of 3-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-6-ethylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is OBYCYNPZOCZLEB-KSEXSDGBSA-N. The full InChI is InChI=1S/C21H21N5OS/c1-4-17-10-18-20(28-17)22-13-26(21(18)27)23-11-19-14(2)24-25(15(19)3)12-16-8-6-5-7-9-16/h5-11,13H,4,12H2,1-3H3/b23-11-.
What are the key properties of 3-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-6-ethylthieno[2,3-d]pyrimidin-4-one?
3-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-6-ethylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 391.50 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-6-ethylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 9174720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).