ethane;2-[4-[2-ethenyl-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl]-2-methylpropanal

C34H37N5O6S — CID 144695716

IUPACethane;2-[4-[2-ethenyl-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl]-2-methylpropanal
SMILESC=Cc1c(-c2cc(Nc3ccc(S(C)(=O)=O)cn3)c(=O)n(C)n2)cccc1N1CCOc2cc(C(C)(C)C=O)ccc2C1=O.CC
InChIInChI=1S/C32H31N5O6S.C2H6/c1-6-22-23(25-17-26(31(40)36(4)35-25)34-29-13-11-21(18-33-29)44(5,41)42)8-7-9-27(22)37-14-15-43-28-16-20(32(2,3)19-38)10-12-24(28)30(37)39;1-2/h6-13,16-19H,1,14-15H2,2-5H3,(H,33,34);1-2H3
InChIKeyMMOAYXSDNSKGGF-UHFFFAOYSA-N
MW643.77 g/mol
LogP5.17
Rot. Bonds8

About ethane;2-[4-[2-ethenyl-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl]-2-methylpropanal

ethane;2-[4-[2-ethenyl-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl]-2-methylpropanal (PubChem CID 144695716) has the molecular formula C34H37N5O6S and a molecular weight of 643.77 g/mol. Its IUPAC name is ethane;2-[4-[2-ethenyl-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl]-2-methylpropanal.

Molecular Properties

Compound Nameethane;2-[4-[2-ethenyl-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl]-2-methylpropanal
PubChem CID144695716
Molecular FormulaC34H37N5O6S
Molecular Weight643.77 g/mol
Exact Mass643.25
IUPAC Nameethane;2-[4-[2-ethenyl-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl]-2-methylpropanal
SMILESC=Cc1c(-c2cc(Nc3ccc(S(C)(=O)=O)cn3)c(=O)n(C)n2)cccc1N1CCOc2cc(C(C)(C)C=O)ccc2C1=O.CC
InChIInChI=1S/C32H31N5O6S.C2H6/c1-6-22-23(25-17-26(31(40)36(4)35-25)34-29-13-11-21(18-33-29)44(5,41)42)8-7-9-27(22)37-14-15-43-28-16-20(32(2,3)19-38)10-12-24(28)30(37)39;1-2/h6-13,16-19H,1,14-15H2,2-5H3,(H,33,34);1-2H3
InChIKeyMMOAYXSDNSKGGF-UHFFFAOYSA-N
XLogP5.17
TPSA140.56 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.77
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;2-[4-[2-ethenyl-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl]-2-methylpropanal?
The IUPAC name of ethane;2-[4-[2-ethenyl-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl]-2-methylpropanal (CID 144695716) is ethane;2-[4-[2-ethenyl-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl]-2-methylpropanal.
What is the SMILES notation for ethane;2-[4-[2-ethenyl-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl]-2-methylpropanal?
The canonical SMILES for ethane;2-[4-[2-ethenyl-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl]-2-methylpropanal is C=Cc1c(-c2cc(Nc3ccc(S(C)(=O)=O)cn3)c(=O)n(C)n2)cccc1N1CCOc2cc(C(C)(C)C=O)ccc2C1=O.CC.
What is the InChIKey of ethane;2-[4-[2-ethenyl-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl]-2-methylpropanal?
The InChIKey is MMOAYXSDNSKGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O6S.C2H6/c1-6-22-23(25-17-26(31(40)36(4)35-25)34-29-13-11-21(18-33-29)44(5,41)42)8-7-9-27(22)37-14-15-43-28-16-20(32(2,3)19-38)10-12-24(28)30(37)39;1-2/h6-13,16-19H,1,14-15H2,2-5H3,(H,33,34);1-2H3.
What are the key properties of ethane;2-[4-[2-ethenyl-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl]-2-methylpropanal?
ethane;2-[4-[2-ethenyl-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl]-2-methylpropanal has a molecular weight of 643.77 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[4-[2-ethenyl-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl]-2-methylpropanal is sourced from PubChem (CID 144695716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).