6-chloro-N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]-1-benzothiophene-2-carboxamide

C23H20ClN3O2S — CID 134286552

IUPAC6-chloro-N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NC1CCC(c2n[nH]c(=O)c3ccccc23)CC1)c1cc2ccc(Cl)cc2s1
InChIInChI=1S/C23H20ClN3O2S/c24-15-8-5-14-11-20(30-19(14)12-15)23(29)25-16-9-6-13(7-10-16)21-17-3-1-2-4-18(17)22(28)27-26-21/h1-5,8,11-13,16H,6-7,9-10H2,(H,25,29)(H,27,28)
InChIKeyJIFVBXWPLMTEHN-UHFFFAOYSA-N
MW437.95 g/mol
LogP5.25
Rot. Bonds3

About 6-chloro-N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]-1-benzothiophene-2-carboxamide

6-chloro-N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]-1-benzothiophene-2-carboxamide (PubChem CID 134286552) has the molecular formula C23H20ClN3O2S and a molecular weight of 437.95 g/mol. Its IUPAC name is 6-chloro-N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]-1-benzothiophene-2-carboxamide
PubChem CID134286552
Molecular FormulaC23H20ClN3O2S
Molecular Weight437.95 g/mol
Exact Mass437.10
IUPAC Name6-chloro-N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NC1CCC(c2n[nH]c(=O)c3ccccc23)CC1)c1cc2ccc(Cl)cc2s1
InChIInChI=1S/C23H20ClN3O2S/c24-15-8-5-14-11-20(30-19(14)12-15)23(29)25-16-9-6-13(7-10-16)21-17-3-1-2-4-18(17)22(28)27-26-21/h1-5,8,11-13,16H,6-7,9-10H2,(H,25,29)(H,27,28)
InChIKeyJIFVBXWPLMTEHN-UHFFFAOYSA-N
XLogP5.25
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.95
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-6-oxo-N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]-1H-pyridine-3-carboxamide
CID 134286643
N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]-7-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxamide
CID 134286565
N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide
CID 134286405
7-(2-methyl-1,3-thiazol-5-yl)-N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 134578463
4-cyclopentyl-2H-phthalazin-1-one
CID 852172
3-methyl-N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]-4-(1H-pyrazol-4-yl)benzamide
CID 134286476
2-methoxy-N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]-4-(1H-pyrazol-4-yl)benzamide
CID 134286776
6-fluoro-N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 134286586
7-(difluoromethoxy)-N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 134286661
7-methylsulfonyl-N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 134286679
4-(4-aminocyclohexyl)-2H-phthalazin-1-one
CID 134286363
3-methoxy-4-(1-methylpyrazol-4-yl)-N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]benzamide
CID 134286708

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 6-chloro-N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]-1-benzothiophene-2-carboxamide (CID 134286552) is 6-chloro-N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 6-chloro-N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 6-chloro-N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]-1-benzothiophene-2-carboxamide is O=C(NC1CCC(c2n[nH]c(=O)c3ccccc23)CC1)c1cc2ccc(Cl)cc2s1.
What is the InChIKey of 6-chloro-N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]-1-benzothiophene-2-carboxamide?
The InChIKey is JIFVBXWPLMTEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O2S/c24-15-8-5-14-11-20(30-19(14)12-15)23(29)25-16-9-6-13(7-10-16)21-17-3-1-2-4-18(17)22(28)27-26-21/h1-5,8,11-13,16H,6-7,9-10H2,(H,25,29)(H,27,28).
What are the key properties of 6-chloro-N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]-1-benzothiophene-2-carboxamide?
6-chloro-N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]-1-benzothiophene-2-carboxamide has a molecular weight of 437.95 g/mol, XLogP of 5.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 134286552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).