3-[(E)-(3-chlorophenyl)methylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

C15H12ClN3OS — CID 42992186

IUPAC3-[(E)-(3-chlorophenyl)methylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2ncn(/N=C/c3cccc(Cl)c3)c(=O)c2c1C
InChIInChI=1S/C15H12ClN3OS/c1-9-10(2)21-14-13(9)15(20)19(8-17-14)18-7-11-4-3-5-12(16)6-11/h3-8H,1-2H3/b18-7+
InChIKeyCDELRXCATLWFCS-CNHKJKLMSA-N
MW317.80 g/mol
LogP3.61
Rot. Bonds2

About 3-[(E)-(3-chlorophenyl)methylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

3-[(E)-(3-chlorophenyl)methylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (PubChem CID 42992186) has the molecular formula C15H12ClN3OS and a molecular weight of 317.80 g/mol. Its IUPAC name is 3-[(E)-(3-chlorophenyl)methylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(E)-(3-chlorophenyl)methylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
PubChem CID42992186
Molecular FormulaC15H12ClN3OS
Molecular Weight317.80 g/mol
Exact Mass317.04
IUPAC Name3-[(E)-(3-chlorophenyl)methylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2ncn(/N=C/c3cccc(Cl)c3)c(=O)c2c1C
InChIInChI=1S/C15H12ClN3OS/c1-9-10(2)21-14-13(9)15(20)19(8-17-14)18-7-11-4-3-5-12(16)6-11/h3-8H,1-2H3/b18-7+
InChIKeyCDELRXCATLWFCS-CNHKJKLMSA-N
XLogP3.61
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.80
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5,6-dimethyl-3-[(E)-pyridin-2-ylmethylideneamino]thieno[2,3-d]pyrimidin-4-one
CID 6863326
3-[(3-chlorophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 719105
5,6-dimethyl-3-[[4-(trifluoromethyl)phenyl]methylideneamino]thieno[2,3-d]pyrimidin-4-one
CID 2460288
3-[(2-hydroxyphenyl)methylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 135770657
3-[(Z)-furan-2-ylmethylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 5450773
5,6-dimethyl-3-[(E)-(5-methylfuran-2-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-one
CID 6902781
3-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 42992182
3-[(E)-(2-anilino-4-chloro-1,3-thiazol-5-yl)methylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 135591109
3-[(E)-[3-ethoxy-4-[2-(4-fluorophenoxy)ethoxy]phenyl]methylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 55352803
6-methyl-5-phenyl-3-[(E)-pyridin-3-ylmethylideneamino]thieno[2,3-d]pyrimidin-4-one
CID 6902460
3-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 9214185
3-[(E)-(4-hydroxyphenyl)methylideneamino]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 135558867

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(3-chlorophenyl)methylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(E)-(3-chlorophenyl)methylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (CID 42992186) is 3-[(E)-(3-chlorophenyl)methylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(E)-(3-chlorophenyl)methylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(E)-(3-chlorophenyl)methylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is Cc1sc2ncn(/N=C/c3cccc(Cl)c3)c(=O)c2c1C.
What is the InChIKey of 3-[(E)-(3-chlorophenyl)methylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is CDELRXCATLWFCS-CNHKJKLMSA-N. The full InChI is InChI=1S/C15H12ClN3OS/c1-9-10(2)21-14-13(9)15(20)19(8-17-14)18-7-11-4-3-5-12(16)6-11/h3-8H,1-2H3/b18-7+.
What are the key properties of 3-[(E)-(3-chlorophenyl)methylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
3-[(E)-(3-chlorophenyl)methylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 317.80 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(3-chlorophenyl)methylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 42992186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).