4-[[(4R)-4-(1-benzothiophen-4-yl)-4-methylthietan-2-yl]amino]-2-methyl-6-(oxan-4-yl)pyrido[3,4-d]pyridazine-1,7-dione

C25H26N4O3S2 — CID 166147623

IUPAC4-[[(4R)-4-(1-benzothiophen-4-yl)-4-methylthietan-2-yl]amino]-2-methyl-6-(oxan-4-yl)pyrido[3,4-d]pyridazine-1,7-dione
SMILESCn1nc(NC2C[C@](C)(c3cccc4sccc34)S2)c2cn(C3CCOCC3)c(=O)cc2c1=O
InChIInChI=1S/C25H26N4O3S2/c1-25(19-4-3-5-20-16(19)8-11-33-20)13-21(34-25)26-23-18-14-29(15-6-9-32-10-7-15)22(30)12-17(18)24(31)28(2)27-23/h3-5,8,11-12,14-15,21H,6-7,9-10,13H2,1-2H3,(H,26,27)/t21?,25-/m1/s1
InChIKeyBDLRLPCRGROVDD-UIDYPRJRSA-N
MW494.64 g/mol
LogP4.45
Rot. Bonds4

About 4-[[(4R)-4-(1-benzothiophen-4-yl)-4-methylthietan-2-yl]amino]-2-methyl-6-(oxan-4-yl)pyrido[3,4-d]pyridazine-1,7-dione

4-[[(4R)-4-(1-benzothiophen-4-yl)-4-methylthietan-2-yl]amino]-2-methyl-6-(oxan-4-yl)pyrido[3,4-d]pyridazine-1,7-dione (PubChem CID 166147623) has the molecular formula C25H26N4O3S2 and a molecular weight of 494.64 g/mol. Its IUPAC name is 4-[[(4R)-4-(1-benzothiophen-4-yl)-4-methylthietan-2-yl]amino]-2-methyl-6-(oxan-4-yl)pyrido[3,4-d]pyridazine-1,7-dione.

Molecular Properties

Compound Name4-[[(4R)-4-(1-benzothiophen-4-yl)-4-methylthietan-2-yl]amino]-2-methyl-6-(oxan-4-yl)pyrido[3,4-d]pyridazine-1,7-dione
PubChem CID166147623
Molecular FormulaC25H26N4O3S2
Molecular Weight494.64 g/mol
Exact Mass494.14
IUPAC Name4-[[(4R)-4-(1-benzothiophen-4-yl)-4-methylthietan-2-yl]amino]-2-methyl-6-(oxan-4-yl)pyrido[3,4-d]pyridazine-1,7-dione
SMILESCn1nc(NC2C[C@](C)(c3cccc4sccc34)S2)c2cn(C3CCOCC3)c(=O)cc2c1=O
InChIInChI=1S/C25H26N4O3S2/c1-25(19-4-3-5-20-16(19)8-11-33-20)13-21(34-25)26-23-18-14-29(15-6-9-32-10-7-15)22(30)12-17(18)24(31)28(2)27-23/h3-5,8,11-12,14-15,21H,6-7,9-10,13H2,1-2H3,(H,26,27)/t21?,25-/m1/s1
InChIKeyBDLRLPCRGROVDD-UIDYPRJRSA-N
XLogP4.45
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[[(4R)-4-(1-benzothiophen-4-yl)-4-methylthietan-2-yl]amino]-2-methyl-6-(oxan-4-yl)pyrido[3,4-d]pyridazine-1,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4R)-4-(1-benzothiophen-4-yl)-4-methylthietan-2-yl]amino]-2-methyl-6-(oxan-4-yl)pyrido[3,4-d]pyridazine-1,7-dione?
The IUPAC name of 4-[[(4R)-4-(1-benzothiophen-4-yl)-4-methylthietan-2-yl]amino]-2-methyl-6-(oxan-4-yl)pyrido[3,4-d]pyridazine-1,7-dione (CID 166147623) is 4-[[(4R)-4-(1-benzothiophen-4-yl)-4-methylthietan-2-yl]amino]-2-methyl-6-(oxan-4-yl)pyrido[3,4-d]pyridazine-1,7-dione.
What is the SMILES notation for 4-[[(4R)-4-(1-benzothiophen-4-yl)-4-methylthietan-2-yl]amino]-2-methyl-6-(oxan-4-yl)pyrido[3,4-d]pyridazine-1,7-dione?
The canonical SMILES for 4-[[(4R)-4-(1-benzothiophen-4-yl)-4-methylthietan-2-yl]amino]-2-methyl-6-(oxan-4-yl)pyrido[3,4-d]pyridazine-1,7-dione is Cn1nc(NC2C[C@](C)(c3cccc4sccc34)S2)c2cn(C3CCOCC3)c(=O)cc2c1=O.
What is the InChIKey of 4-[[(4R)-4-(1-benzothiophen-4-yl)-4-methylthietan-2-yl]amino]-2-methyl-6-(oxan-4-yl)pyrido[3,4-d]pyridazine-1,7-dione?
The InChIKey is BDLRLPCRGROVDD-UIDYPRJRSA-N. The full InChI is InChI=1S/C25H26N4O3S2/c1-25(19-4-3-5-20-16(19)8-11-33-20)13-21(34-25)26-23-18-14-29(15-6-9-32-10-7-15)22(30)12-17(18)24(31)28(2)27-23/h3-5,8,11-12,14-15,21H,6-7,9-10,13H2,1-2H3,(H,26,27)/t21?,25-/m1/s1.
What are the key properties of 4-[[(4R)-4-(1-benzothiophen-4-yl)-4-methylthietan-2-yl]amino]-2-methyl-6-(oxan-4-yl)pyrido[3,4-d]pyridazine-1,7-dione?
4-[[(4R)-4-(1-benzothiophen-4-yl)-4-methylthietan-2-yl]amino]-2-methyl-6-(oxan-4-yl)pyrido[3,4-d]pyridazine-1,7-dione has a molecular weight of 494.64 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4R)-4-(1-benzothiophen-4-yl)-4-methylthietan-2-yl]amino]-2-methyl-6-(oxan-4-yl)pyrido[3,4-d]pyridazine-1,7-dione is sourced from PubChem (CID 166147623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).