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

C22H19N3O2S — CID 135601105

IUPAC3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCc1nc2sc3c(c2c(=O)n1/N=C/c1c(O)ccc2ccccc12)CCCC3
InChIInChI=1S/C22H19N3O2S/c1-13-24-21-20(16-8-4-5-9-19(16)28-21)22(27)25(13)23-12-17-15-7-3-2-6-14(15)10-11-18(17)26/h2-3,6-7,10-12,26H,4-5,8-9H2,1H3/b23-12+
InChIKeyMXQNWRMLTSDGKH-FSJBWODESA-N
MW389.48 g/mol
LogP4.39
Rot. Bonds2

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

3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 135601105) has the molecular formula C22H19N3O2S and a molecular weight of 389.48 g/mol. Its IUPAC name is 3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID135601105
Molecular FormulaC22H19N3O2S
Molecular Weight389.48 g/mol
Exact Mass389.12
IUPAC Name3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCc1nc2sc3c(c2c(=O)n1/N=C/c1c(O)ccc2ccccc12)CCCC3
InChIInChI=1S/C22H19N3O2S/c1-13-24-21-20(16-8-4-5-9-19(16)28-21)22(27)25(13)23-12-17-15-7-3-2-6-14(15)10-11-18(17)26/h2-3,6-7,10-12,26H,4-5,8-9H2,1H3/b23-12+
InChIKeyMXQNWRMLTSDGKH-FSJBWODESA-N
XLogP4.39
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 6894800
2-ethyl-3-[(E)-(2-hydroxyphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 135547538
3-[(E)-(3,4-dichlorophenyl)methylideneamino]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 6870375
3-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 136919369
2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
CID 135605937
3-[[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 23904925
4-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methyl-6-phenyl-1,2,4-triazin-5-one
CID 1202494
2-(2-methylphenyl)-3-[(4-nitrophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2306134
3-[(Z)-(6-bromo-2-hydroxynaphthalen-1-yl)methylideneamino]-2-methylquinazolin-4-one
CID 136736825
2-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(2-methylphenyl)acetamide
CID 28530788
2-phenyl-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 28529540
2-(diethylamino)-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 12982109

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 135601105) is 3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is Cc1nc2sc3c(c2c(=O)n1/N=C/c1c(O)ccc2ccccc12)CCCC3.
What is the InChIKey of 3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is MXQNWRMLTSDGKH-FSJBWODESA-N. The full InChI is InChI=1S/C22H19N3O2S/c1-13-24-21-20(16-8-4-5-9-19(16)28-21)22(27)25(13)23-12-17-15-7-3-2-6-14(15)10-11-18(17)26/h2-3,6-7,10-12,26H,4-5,8-9H2,1H3/b23-12+.
What are the key properties of 3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 389.48 g/mol, XLogP of 4.39, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 135601105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).