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

C23H21N3O3S — CID 6898268

IUPAC3-[(E)-(2,7-dimethoxynaphthalen-1-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccc2ccc(OC)c(/C=N/n3cnc4sc5c(c4c3=O)CCCC5)c2c1
InChIInChI=1S/C23H21N3O3S/c1-28-15-9-7-14-8-10-19(29-2)18(17(14)11-15)12-25-26-13-24-22-21(23(26)27)16-5-3-4-6-20(16)30-22/h7-13H,3-6H2,1-2H3/b25-12+
InChIKeySBXJTACROCBTPJ-BRJLIKDPSA-N
MW419.51 g/mol
LogP4.39
Rot. Bonds4

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

3-[(E)-(2,7-dimethoxynaphthalen-1-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 6898268) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is 3-[(E)-(2,7-dimethoxynaphthalen-1-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(E)-(2,7-dimethoxynaphthalen-1-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID6898268
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC Name3-[(E)-(2,7-dimethoxynaphthalen-1-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccc2ccc(OC)c(/C=N/n3cnc4sc5c(c4c3=O)CCCC5)c2c1
InChIInChI=1S/C23H21N3O3S/c1-28-15-9-7-14-8-10-19(29-2)18(17(14)11-15)12-25-26-13-24-22-21(23(26)27)16-5-3-4-6-20(16)30-22/h7-13H,3-6H2,1-2H3/b25-12+
InChIKeySBXJTACROCBTPJ-BRJLIKDPSA-N
XLogP4.39
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[2-methoxy-4-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]phenoxy]methyl]benzoate
CID 23733595
N-ethyl-2-[2-methoxy-4-[(E)-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]phenoxy]acetamide
CID 55353183
3-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 23737597
3-[(Z)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 124544186
3-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 124544178
3-[(2,6-difluorophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 23795578
4-(4-methoxyphenyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 930327
3-[[4-(diethylamino)phenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2350215
3-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 135716759
3-[(E)-(4-tert-butylphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 6903255
N-[(2,5-dimethoxyphenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 1193604
3-[(4-propan-2-ylphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 23934348

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(2,7-dimethoxynaphthalen-1-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(E)-(2,7-dimethoxynaphthalen-1-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 6898268) is 3-[(E)-(2,7-dimethoxynaphthalen-1-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(E)-(2,7-dimethoxynaphthalen-1-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(E)-(2,7-dimethoxynaphthalen-1-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is COc1ccc2ccc(OC)c(/C=N/n3cnc4sc5c(c4c3=O)CCCC5)c2c1.
What is the InChIKey of 3-[(E)-(2,7-dimethoxynaphthalen-1-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is SBXJTACROCBTPJ-BRJLIKDPSA-N. The full InChI is InChI=1S/C23H21N3O3S/c1-28-15-9-7-14-8-10-19(29-2)18(17(14)11-15)12-25-26-13-24-22-21(23(26)27)16-5-3-4-6-20(16)30-22/h7-13H,3-6H2,1-2H3/b25-12+.
What are the key properties of 3-[(E)-(2,7-dimethoxynaphthalen-1-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-[(E)-(2,7-dimethoxynaphthalen-1-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 419.51 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(2,7-dimethoxynaphthalen-1-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 6898268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).