N-[(E)-(1,3-dichloro-6,7-dihydro-5H-2-benzothiophen-4-ylidene)amino]-4-oxo-3H-phthalazine-1-carboxamide

C17H12Cl2N4O2S — CID 166219668

IUPACN-[(E)-(1,3-dichloro-6,7-dihydro-5H-2-benzothiophen-4-ylidene)amino]-4-oxo-3H-phthalazine-1-carboxamide
SMILESO=C(N/N=C1\CCCc2c(Cl)sc(Cl)c21)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C17H12Cl2N4O2S/c18-14-10-6-3-7-11(12(10)15(19)26-14)20-23-17(25)13-8-4-1-2-5-9(8)16(24)22-21-13/h1-2,4-5H,3,6-7H2,(H,22,24)(H,23,25)/b20-11+
InChIKeyQIPWLZCPFXUKPY-RGVLZGJSSA-N
MW407.28 g/mol
LogP3.76
Rot. Bonds2

About N-[(E)-(1,3-dichloro-6,7-dihydro-5H-2-benzothiophen-4-ylidene)amino]-4-oxo-3H-phthalazine-1-carboxamide

N-[(E)-(1,3-dichloro-6,7-dihydro-5H-2-benzothiophen-4-ylidene)amino]-4-oxo-3H-phthalazine-1-carboxamide (PubChem CID 166219668) has the molecular formula C17H12Cl2N4O2S and a molecular weight of 407.28 g/mol. Its IUPAC name is N-[(E)-(1,3-dichloro-6,7-dihydro-5H-2-benzothiophen-4-ylidene)amino]-4-oxo-3H-phthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[(E)-(1,3-dichloro-6,7-dihydro-5H-2-benzothiophen-4-ylidene)amino]-4-oxo-3H-phthalazine-1-carboxamide
PubChem CID166219668
Molecular FormulaC17H12Cl2N4O2S
Molecular Weight407.28 g/mol
Exact Mass406.01
IUPAC NameN-[(E)-(1,3-dichloro-6,7-dihydro-5H-2-benzothiophen-4-ylidene)amino]-4-oxo-3H-phthalazine-1-carboxamide
SMILESO=C(N/N=C1\CCCc2c(Cl)sc(Cl)c21)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C17H12Cl2N4O2S/c18-14-10-6-3-7-11(12(10)15(19)26-14)20-23-17(25)13-8-4-1-2-5-9(8)16(24)22-21-13/h1-2,4-5H,3,6-7H2,(H,22,24)(H,23,25)/b20-11+
InChIKeyQIPWLZCPFXUKPY-RGVLZGJSSA-N
XLogP3.76
TPSA87.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.28
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 N-[(E)-(1,3-dichloro-6,7-dihydro-5H-2-benzothiophen-4-ylidene)amino]-4-oxo-3H-phthalazine-1-carboxamide?
The IUPAC name of N-[(E)-(1,3-dichloro-6,7-dihydro-5H-2-benzothiophen-4-ylidene)amino]-4-oxo-3H-phthalazine-1-carboxamide (CID 166219668) is N-[(E)-(1,3-dichloro-6,7-dihydro-5H-2-benzothiophen-4-ylidene)amino]-4-oxo-3H-phthalazine-1-carboxamide.
What is the SMILES notation for N-[(E)-(1,3-dichloro-6,7-dihydro-5H-2-benzothiophen-4-ylidene)amino]-4-oxo-3H-phthalazine-1-carboxamide?
The canonical SMILES for N-[(E)-(1,3-dichloro-6,7-dihydro-5H-2-benzothiophen-4-ylidene)amino]-4-oxo-3H-phthalazine-1-carboxamide is O=C(N/N=C1\CCCc2c(Cl)sc(Cl)c21)c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of N-[(E)-(1,3-dichloro-6,7-dihydro-5H-2-benzothiophen-4-ylidene)amino]-4-oxo-3H-phthalazine-1-carboxamide?
The InChIKey is QIPWLZCPFXUKPY-RGVLZGJSSA-N. The full InChI is InChI=1S/C17H12Cl2N4O2S/c18-14-10-6-3-7-11(12(10)15(19)26-14)20-23-17(25)13-8-4-1-2-5-9(8)16(24)22-21-13/h1-2,4-5H,3,6-7H2,(H,22,24)(H,23,25)/b20-11+.
What are the key properties of N-[(E)-(1,3-dichloro-6,7-dihydro-5H-2-benzothiophen-4-ylidene)amino]-4-oxo-3H-phthalazine-1-carboxamide?
N-[(E)-(1,3-dichloro-6,7-dihydro-5H-2-benzothiophen-4-ylidene)amino]-4-oxo-3H-phthalazine-1-carboxamide has a molecular weight of 407.28 g/mol, XLogP of 3.76, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(1,3-dichloro-6,7-dihydro-5H-2-benzothiophen-4-ylidene)amino]-4-oxo-3H-phthalazine-1-carboxamide is sourced from PubChem (CID 166219668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).