methyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-ethylsulfanylpyridazin-4-yl]phenyl]acetate

C33H30ClN7O3S — CID 58116612

IUPACmethyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-ethylsulfanylpyridazin-4-yl]phenyl]acetate
SMILESCCSc1nnc([C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1-c1ccc(CC(=O)OC)cc1
InChIInChI=1S/C33H30ClN7O3S/c1-3-45-33-27(24-11-9-23(10-12-24)18-32(43)44-2)20-29(37-38-33)28(17-22-7-5-4-6-8-22)36-31(42)16-13-25-19-26(34)14-15-30(25)41-21-35-39-40-41/h4-16,19-21,28H,3,17-18H2,1-2H3,(H,36,42)/b16-13+/t28-/m0/s1
InChIKeyDQTOSDCIBSOXGI-QLQFBOQQSA-N
MW640.17 g/mol
LogP5.71
Rot. Bonds12

About methyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-ethylsulfanylpyridazin-4-yl]phenyl]acetate

methyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-ethylsulfanylpyridazin-4-yl]phenyl]acetate (PubChem CID 58116612) has the molecular formula C33H30ClN7O3S and a molecular weight of 640.17 g/mol. Its IUPAC name is methyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-ethylsulfanylpyridazin-4-yl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-ethylsulfanylpyridazin-4-yl]phenyl]acetate
PubChem CID58116612
Molecular FormulaC33H30ClN7O3S
Molecular Weight640.17 g/mol
Exact Mass639.18
IUPAC Namemethyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-ethylsulfanylpyridazin-4-yl]phenyl]acetate
SMILESCCSc1nnc([C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1-c1ccc(CC(=O)OC)cc1
InChIInChI=1S/C33H30ClN7O3S/c1-3-45-33-27(24-11-9-23(10-12-24)18-32(43)44-2)20-29(37-38-33)28(17-22-7-5-4-6-8-22)36-31(42)16-13-25-19-26(34)14-15-30(25)41-21-35-39-40-41/h4-16,19-21,28H,3,17-18H2,1-2H3,(H,36,42)/b16-13+/t28-/m0/s1
InChIKeyDQTOSDCIBSOXGI-QLQFBOQQSA-N
XLogP5.71
TPSA124.78 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.17
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-ethylsulfanylpyridazin-4-yl]phenyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-ethylsulfanylpyridazin-4-yl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-ethylsulfanylpyridazin-4-yl]phenyl]acetate (CID 58116612) is methyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-ethylsulfanylpyridazin-4-yl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-ethylsulfanylpyridazin-4-yl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-ethylsulfanylpyridazin-4-yl]phenyl]acetate is CCSc1nnc([C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1-c1ccc(CC(=O)OC)cc1.
What is the InChIKey of methyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-ethylsulfanylpyridazin-4-yl]phenyl]acetate?
The InChIKey is DQTOSDCIBSOXGI-QLQFBOQQSA-N. The full InChI is InChI=1S/C33H30ClN7O3S/c1-3-45-33-27(24-11-9-23(10-12-24)18-32(43)44-2)20-29(37-38-33)28(17-22-7-5-4-6-8-22)36-31(42)16-13-25-19-26(34)14-15-30(25)41-21-35-39-40-41/h4-16,19-21,28H,3,17-18H2,1-2H3,(H,36,42)/b16-13+/t28-/m0/s1.
What are the key properties of methyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-ethylsulfanylpyridazin-4-yl]phenyl]acetate?
methyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-ethylsulfanylpyridazin-4-yl]phenyl]acetate has a molecular weight of 640.17 g/mol, XLogP of 5.71, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-ethylsulfanylpyridazin-4-yl]phenyl]acetate is sourced from PubChem (CID 58116612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).