2-amino-8-[2-(2-methylsulfanylethyl)-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide

C28H33N5O2S — CID 138463961

IUPAC2-amino-8-[2-(2-methylsulfanylethyl)-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc4c(=O)n(CCSC)ncc4c3)cc2N=C(N)C1
InChIInChI=1S/C28H33N5O2S/c1-4-10-32(11-5-2)27(34)22-15-21-7-6-20(16-25(21)31-26(29)17-22)19-8-9-24-23(14-19)18-30-33(28(24)35)12-13-36-3/h6-9,14-16,18H,4-5,10-13,17H2,1-3H3,(H2,29,31)
InChIKeyZCFVPJCVQCDOPO-UHFFFAOYSA-N
MW503.67 g/mol
LogP4.85
Rot. Bonds9

About 2-amino-8-[2-(2-methylsulfanylethyl)-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide

2-amino-8-[2-(2-methylsulfanylethyl)-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (PubChem CID 138463961) has the molecular formula C28H33N5O2S and a molecular weight of 503.67 g/mol. Its IUPAC name is 2-amino-8-[2-(2-methylsulfanylethyl)-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.

Molecular Properties

Compound Name2-amino-8-[2-(2-methylsulfanylethyl)-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
PubChem CID138463961
Molecular FormulaC28H33N5O2S
Molecular Weight503.67 g/mol
Exact Mass503.24
IUPAC Name2-amino-8-[2-(2-methylsulfanylethyl)-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc4c(=O)n(CCSC)ncc4c3)cc2N=C(N)C1
InChIInChI=1S/C28H33N5O2S/c1-4-10-32(11-5-2)27(34)22-15-21-7-6-20(16-25(21)31-26(29)17-22)19-8-9-24-23(14-19)18-30-33(28(24)35)12-13-36-3/h6-9,14-16,18H,4-5,10-13,17H2,1-3H3,(H2,29,31)
InChIKeyZCFVPJCVQCDOPO-UHFFFAOYSA-N
XLogP4.85
TPSA93.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.67
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-8-[2-(2-methylsulfanylethyl)-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The IUPAC name of 2-amino-8-[2-(2-methylsulfanylethyl)-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (CID 138463961) is 2-amino-8-[2-(2-methylsulfanylethyl)-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.
What is the SMILES notation for 2-amino-8-[2-(2-methylsulfanylethyl)-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The canonical SMILES for 2-amino-8-[2-(2-methylsulfanylethyl)-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc4c(=O)n(CCSC)ncc4c3)cc2N=C(N)C1.
What is the InChIKey of 2-amino-8-[2-(2-methylsulfanylethyl)-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The InChIKey is ZCFVPJCVQCDOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O2S/c1-4-10-32(11-5-2)27(34)22-15-21-7-6-20(16-25(21)31-26(29)17-22)19-8-9-24-23(14-19)18-30-33(28(24)35)12-13-36-3/h6-9,14-16,18H,4-5,10-13,17H2,1-3H3,(H2,29,31).
What are the key properties of 2-amino-8-[2-(2-methylsulfanylethyl)-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
2-amino-8-[2-(2-methylsulfanylethyl)-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide has a molecular weight of 503.67 g/mol, XLogP of 4.85, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-[2-(2-methylsulfanylethyl)-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 138463961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).