N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide

C22H24N4O4S — CID 6283890

IUPACN-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
SMILESCOc1ccc(/C=N\NC(=O)Cn2cnc3sc4c(c3c2=O)CCC(C)C4)c(OC)c1
InChIInChI=1S/C22H24N4O4S/c1-13-4-7-16-18(8-13)31-21-20(16)22(28)26(12-23-21)11-19(27)25-24-10-14-5-6-15(29-2)9-17(14)30-3/h5-6,9-10,12-13H,4,7-8,11H2,1-3H3,(H,25,27)/b24-10-
InChIKeyVHDRPVKSHOICNA-VROXFSQNSA-N
MW440.53 g/mol
LogP2.75
Rot. Bonds6

About N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide

N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide (PubChem CID 6283890) has the molecular formula C22H24N4O4S and a molecular weight of 440.53 g/mol. Its IUPAC name is N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide.

Molecular Properties

Compound NameN-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
PubChem CID6283890
Molecular FormulaC22H24N4O4S
Molecular Weight440.53 g/mol
Exact Mass440.15
IUPAC NameN-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
SMILESCOc1ccc(/C=N\NC(=O)Cn2cnc3sc4c(c3c2=O)CCC(C)C4)c(OC)c1
InChIInChI=1S/C22H24N4O4S/c1-13-4-7-16-18(8-13)31-21-20(16)22(28)26(12-23-21)11-19(27)25-24-10-14-5-6-15(29-2)9-17(14)30-3/h5-6,9-10,12-13H,4,7-8,11H2,1-3H3,(H,25,27)/b24-10-
InChIKeyVHDRPVKSHOICNA-VROXFSQNSA-N
XLogP2.75
TPSA94.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide with MolForge

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Related Compounds

N-(2,4-dimethoxyphenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 1078217
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 5436536
N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 135676594
N-[(Z)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 5451445
N-[(2,5-dimethoxyphenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 1193604
2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(thiophen-2-ylmethylideneamino)acetamide
CID 4150592
N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 3262369
N-[(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 4150480
2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide
CID 6976003
2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(pyridin-2-ylmethylideneamino)acetamide
CID 2790941
2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-(pyridin-2-ylmethylideneamino)acetamide
CID 1187504
N-(3,4-dimethoxyphenyl)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 7731827

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide?
The IUPAC name of N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide (CID 6283890) is N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide.
What is the SMILES notation for N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide?
The canonical SMILES for N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide is COc1ccc(/C=N\NC(=O)Cn2cnc3sc4c(c3c2=O)CCC(C)C4)c(OC)c1.
What is the InChIKey of N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide?
The InChIKey is VHDRPVKSHOICNA-VROXFSQNSA-N. The full InChI is InChI=1S/C22H24N4O4S/c1-13-4-7-16-18(8-13)31-21-20(16)22(28)26(12-23-21)11-19(27)25-24-10-14-5-6-15(29-2)9-17(14)30-3/h5-6,9-10,12-13H,4,7-8,11H2,1-3H3,(H,25,27)/b24-10-.
What are the key properties of N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide?
N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide has a molecular weight of 440.53 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 6283890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).