1-[(E)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]naphthalen-2-ol

C21H18N4OS — CID 135443112

IUPAC1-[(E)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]naphthalen-2-ol
SMILESOc1ccc2ccccc2c1/C=N/Nc1ncnc2sc3c(c12)CCCC3
InChIInChI=1S/C21H18N4OS/c26-17-10-9-13-5-1-2-6-14(13)16(17)11-24-25-20-19-15-7-3-4-8-18(15)27-21(19)23-12-22-20/h1-2,5-6,9-12,26H,3-4,7-8H2,(H,22,23,25)/b24-11+
InChIKeySFHKAINNARPGCX-BHGWPJFGSA-N
MW374.47 g/mol
LogP4.87
Rot. Bonds3

About 1-[(E)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]naphthalen-2-ol

1-[(E)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]naphthalen-2-ol (PubChem CID 135443112) has the molecular formula C21H18N4OS and a molecular weight of 374.47 g/mol. Its IUPAC name is 1-[(E)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]naphthalen-2-ol.

Molecular Properties

Compound Name1-[(E)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]naphthalen-2-ol
PubChem CID135443112
Molecular FormulaC21H18N4OS
Molecular Weight374.47 g/mol
Exact Mass374.12
IUPAC Name1-[(E)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]naphthalen-2-ol
SMILESOc1ccc2ccccc2c1/C=N/Nc1ncnc2sc3c(c12)CCCC3
InChIInChI=1S/C21H18N4OS/c26-17-10-9-13-5-1-2-6-14(13)16(17)11-24-25-20-19-15-7-3-4-8-18(15)27-21(19)23-12-22-20/h1-2,5-6,9-12,26H,3-4,7-8H2,(H,22,23,25)/b24-11+
InChIKeySFHKAINNARPGCX-BHGWPJFGSA-N
XLogP4.87
TPSA70.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 54.87
H-Bond Donors ≤ 52
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]naphthalen-2-ol?
The IUPAC name of 1-[(E)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]naphthalen-2-ol (CID 135443112) is 1-[(E)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]naphthalen-2-ol.
What is the SMILES notation for 1-[(E)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]naphthalen-2-ol?
The canonical SMILES for 1-[(E)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]naphthalen-2-ol is Oc1ccc2ccccc2c1/C=N/Nc1ncnc2sc3c(c12)CCCC3.
What is the InChIKey of 1-[(E)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]naphthalen-2-ol?
The InChIKey is SFHKAINNARPGCX-BHGWPJFGSA-N. The full InChI is InChI=1S/C21H18N4OS/c26-17-10-9-13-5-1-2-6-14(13)16(17)11-24-25-20-19-15-7-3-4-8-18(15)27-21(19)23-12-22-20/h1-2,5-6,9-12,26H,3-4,7-8H2,(H,22,23,25)/b24-11+.
What are the key properties of 1-[(E)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]naphthalen-2-ol?
1-[(E)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]naphthalen-2-ol has a molecular weight of 374.47 g/mol, XLogP of 4.87, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]naphthalen-2-ol is sourced from PubChem (CID 135443112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).