N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]thiophene-2-carboxamide

C20H19N3O2S — CID 69043903

IUPACN-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]thiophene-2-carboxamide
SMILESO=C(Nc1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1)c1cccs1
InChIInChI=1S/C20H19N3O2S/c24-19-16-8-2-1-7-15(16)17(22-23-19)12-13-5-3-6-14(11-13)21-20(25)18-9-4-10-26-18/h3-6,9-11H,1-2,7-8,12H2,(H,21,25)(H,23,24)
InChIKeyVKKWZNAYZQOPJG-UHFFFAOYSA-N
MW365.46 g/mol
LogP3.55
Rot. Bonds4

About N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]thiophene-2-carboxamide

N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]thiophene-2-carboxamide (PubChem CID 69043903) has the molecular formula C20H19N3O2S and a molecular weight of 365.46 g/mol. Its IUPAC name is N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]thiophene-2-carboxamide
PubChem CID69043903
Molecular FormulaC20H19N3O2S
Molecular Weight365.46 g/mol
Exact Mass365.12
IUPAC NameN-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]thiophene-2-carboxamide
SMILESO=C(Nc1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1)c1cccs1
InChIInChI=1S/C20H19N3O2S/c24-19-16-8-2-1-7-15(16)17(22-23-19)12-13-5-3-6-14(11-13)21-20(25)18-9-4-10-26-18/h3-6,9-11H,1-2,7-8,12H2,(H,21,25)(H,23,24)
InChIKeyVKKWZNAYZQOPJG-UHFFFAOYSA-N
XLogP3.55
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]thiophene-2-carboxamide (CID 69043903) is N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]thiophene-2-carboxamide is O=C(Nc1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1)c1cccs1.
What is the InChIKey of N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]thiophene-2-carboxamide?
The InChIKey is VKKWZNAYZQOPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2S/c24-19-16-8-2-1-7-15(16)17(22-23-19)12-13-5-3-6-14(11-13)21-20(25)18-9-4-10-26-18/h3-6,9-11H,1-2,7-8,12H2,(H,21,25)(H,23,24).
What are the key properties of N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]thiophene-2-carboxamide?
N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]thiophene-2-carboxamide has a molecular weight of 365.46 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 69043903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).