6-methylsulfonyl-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide

C24H26N4O4S2 — CID 118673588

IUPAC6-methylsulfonyl-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
SMILESCS(=O)(=O)N1CCc2c(C(=O)NC3CC4(C3)CC(c3n[nH]c(=O)c5ccccc35)C4)csc2C1
InChIInChI=1S/C24H26N4O4S2/c1-34(31,32)28-7-6-16-19(13-33-20(16)12-28)22(29)25-15-10-24(11-15)8-14(9-24)21-17-4-2-3-5-18(17)23(30)27-26-21/h2-5,13-15H,6-12H2,1H3,(H,25,29)(H,27,30)
InChIKeyYXAORUIPMCGOBY-UHFFFAOYSA-N
MW498.63 g/mol
LogP2.76
Rot. Bonds4

About 6-methylsulfonyl-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide

6-methylsulfonyl-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (PubChem CID 118673588) has the molecular formula C24H26N4O4S2 and a molecular weight of 498.63 g/mol. Its IUPAC name is 6-methylsulfonyl-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-methylsulfonyl-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
PubChem CID118673588
Molecular FormulaC24H26N4O4S2
Molecular Weight498.63 g/mol
Exact Mass498.14
IUPAC Name6-methylsulfonyl-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
SMILESCS(=O)(=O)N1CCc2c(C(=O)NC3CC4(C3)CC(c3n[nH]c(=O)c5ccccc35)C4)csc2C1
InChIInChI=1S/C24H26N4O4S2/c1-34(31,32)28-7-6-16-19(13-33-20(16)12-28)22(29)25-15-10-24(11-15)8-14(9-24)21-17-4-2-3-5-18(17)23(30)27-26-21/h2-5,13-15H,6-12H2,1H3,(H,25,29)(H,27,30)
InChIKeyYXAORUIPMCGOBY-UHFFFAOYSA-N
XLogP2.76
TPSA112.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-methylsulfonyl-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-methylsulfonyl-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
The IUPAC name of 6-methylsulfonyl-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (CID 118673588) is 6-methylsulfonyl-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.
What is the SMILES notation for 6-methylsulfonyl-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
The canonical SMILES for 6-methylsulfonyl-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is CS(=O)(=O)N1CCc2c(C(=O)NC3CC4(C3)CC(c3n[nH]c(=O)c5ccccc35)C4)csc2C1.
What is the InChIKey of 6-methylsulfonyl-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
The InChIKey is YXAORUIPMCGOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4S2/c1-34(31,32)28-7-6-16-19(13-33-20(16)12-28)22(29)25-15-10-24(11-15)8-14(9-24)21-17-4-2-3-5-18(17)23(30)27-26-21/h2-5,13-15H,6-12H2,1H3,(H,25,29)(H,27,30).
What are the key properties of 6-methylsulfonyl-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
6-methylsulfonyl-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide has a molecular weight of 498.63 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfonyl-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 118673588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).