methyl (1Z)-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-(5-fluoro-8-methoxy-3,4-dihydro-2H-chromen-6-yl)-N-methoxycarbonylethanimidothioate

C28H31FN4O6S — CID 59511868

IUPACmethyl (1Z)-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-(5-fluoro-8-methoxy-3,4-dihydro-2H-chromen-6-yl)-N-methoxycarbonylethanimidothioate
SMILESCOC(=O)/N=C(SC)/C(=N\c1ccc(C#N)c(CNC(=O)OC(C)(C)C)c1)c1cc(OC)c2c(c1F)CCCO2
InChIInChI=1S/C28H31FN4O6S/c1-28(2,3)39-26(34)31-15-17-12-18(10-9-16(17)14-30)32-23(25(40-6)33-27(35)37-5)20-13-21(36-4)24-19(22(20)29)8-7-11-38-24/h9-10,12-13H,7-8,11,15H2,1-6H3,(H,31,34)/b32-23-,33-25-
InChIKeyVRTGBHQWAYZJRO-AZOJITEASA-N
MW570.64 g/mol
LogP5.70
Rot. Bonds6

About methyl (1Z)-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-(5-fluoro-8-methoxy-3,4-dihydro-2H-chromen-6-yl)-N-methoxycarbonylethanimidothioate

methyl (1Z)-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-(5-fluoro-8-methoxy-3,4-dihydro-2H-chromen-6-yl)-N-methoxycarbonylethanimidothioate (PubChem CID 59511868) has the molecular formula C28H31FN4O6S and a molecular weight of 570.64 g/mol. Its IUPAC name is methyl (1Z)-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-(5-fluoro-8-methoxy-3,4-dihydro-2H-chromen-6-yl)-N-methoxycarbonylethanimidothioate.

Molecular Properties

Compound Namemethyl (1Z)-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-(5-fluoro-8-methoxy-3,4-dihydro-2H-chromen-6-yl)-N-methoxycarbonylethanimidothioate
PubChem CID59511868
Molecular FormulaC28H31FN4O6S
Molecular Weight570.64 g/mol
Exact Mass570.19
IUPAC Namemethyl (1Z)-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-(5-fluoro-8-methoxy-3,4-dihydro-2H-chromen-6-yl)-N-methoxycarbonylethanimidothioate
SMILESCOC(=O)/N=C(SC)/C(=N\c1ccc(C#N)c(CNC(=O)OC(C)(C)C)c1)c1cc(OC)c2c(c1F)CCCO2
InChIInChI=1S/C28H31FN4O6S/c1-28(2,3)39-26(34)31-15-17-12-18(10-9-16(17)14-30)32-23(25(40-6)33-27(35)37-5)20-13-21(36-4)24-19(22(20)29)8-7-11-38-24/h9-10,12-13H,7-8,11,15H2,1-6H3,(H,31,34)/b32-23-,33-25-
InChIKeyVRTGBHQWAYZJRO-AZOJITEASA-N
XLogP5.70
TPSA131.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.64
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl (1Z)-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-(5-fluoro-8-methoxy-3,4-dihydro-2H-chromen-6-yl)-N-methoxycarbonylethanimidothioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1Z)-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-(5-fluoro-8-methoxy-3,4-dihydro-2H-chromen-6-yl)-N-methoxycarbonylethanimidothioate?
The IUPAC name of methyl (1Z)-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-(5-fluoro-8-methoxy-3,4-dihydro-2H-chromen-6-yl)-N-methoxycarbonylethanimidothioate (CID 59511868) is methyl (1Z)-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-(5-fluoro-8-methoxy-3,4-dihydro-2H-chromen-6-yl)-N-methoxycarbonylethanimidothioate.
What is the SMILES notation for methyl (1Z)-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-(5-fluoro-8-methoxy-3,4-dihydro-2H-chromen-6-yl)-N-methoxycarbonylethanimidothioate?
The canonical SMILES for methyl (1Z)-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-(5-fluoro-8-methoxy-3,4-dihydro-2H-chromen-6-yl)-N-methoxycarbonylethanimidothioate is COC(=O)/N=C(SC)/C(=N\c1ccc(C#N)c(CNC(=O)OC(C)(C)C)c1)c1cc(OC)c2c(c1F)CCCO2.
What is the InChIKey of methyl (1Z)-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-(5-fluoro-8-methoxy-3,4-dihydro-2H-chromen-6-yl)-N-methoxycarbonylethanimidothioate?
The InChIKey is VRTGBHQWAYZJRO-AZOJITEASA-N. The full InChI is InChI=1S/C28H31FN4O6S/c1-28(2,3)39-26(34)31-15-17-12-18(10-9-16(17)14-30)32-23(25(40-6)33-27(35)37-5)20-13-21(36-4)24-19(22(20)29)8-7-11-38-24/h9-10,12-13H,7-8,11,15H2,1-6H3,(H,31,34)/b32-23-,33-25-.
What are the key properties of methyl (1Z)-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-(5-fluoro-8-methoxy-3,4-dihydro-2H-chromen-6-yl)-N-methoxycarbonylethanimidothioate?
methyl (1Z)-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-(5-fluoro-8-methoxy-3,4-dihydro-2H-chromen-6-yl)-N-methoxycarbonylethanimidothioate has a molecular weight of 570.64 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1Z)-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-(5-fluoro-8-methoxy-3,4-dihydro-2H-chromen-6-yl)-N-methoxycarbonylethanimidothioate is sourced from PubChem (CID 59511868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).