3-[(E)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C23H20Cl2N4OS — CID 6883895

IUPAC3-[(E)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCc1cc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)c(C)n1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H20Cl2N4OS/c1-13-9-15(14(2)29(13)16-7-8-18(24)19(25)10-16)11-27-28-12-26-22-21(23(28)30)17-5-3-4-6-20(17)31-22/h7-12H,3-6H2,1-2H3/b27-11+
InChIKeyOSEDXEFGIHZTEU-LUOAPIJWSA-N
MW471.41 g/mol
LogP5.93
Rot. Bonds3

About 3-[(E)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

3-[(E)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 6883895) has the molecular formula C23H20Cl2N4OS and a molecular weight of 471.41 g/mol. Its IUPAC name is 3-[(E)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(E)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID6883895
Molecular FormulaC23H20Cl2N4OS
Molecular Weight471.41 g/mol
Exact Mass470.07
IUPAC Name3-[(E)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCc1cc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)c(C)n1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H20Cl2N4OS/c1-13-9-15(14(2)29(13)16-7-8-18(24)19(25)10-16)11-27-28-12-26-22-21(23(28)30)17-5-3-4-6-20(17)31-22/h7-12H,3-6H2,1-2H3/b27-11+
InChIKeyOSEDXEFGIHZTEU-LUOAPIJWSA-N
XLogP5.93
TPSA52.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.41
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(E)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 6883895) is 3-[(E)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(E)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(E)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is Cc1cc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)c(C)n1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[(E)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is OSEDXEFGIHZTEU-LUOAPIJWSA-N. The full InChI is InChI=1S/C23H20Cl2N4OS/c1-13-9-15(14(2)29(13)16-7-8-18(24)19(25)10-16)11-27-28-12-26-22-21(23(28)30)17-5-3-4-6-20(17)31-22/h7-12H,3-6H2,1-2H3/b27-11+.
What are the key properties of 3-[(E)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-[(E)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 471.41 g/mol, XLogP of 5.93, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 6883895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).