methyl 3-[(2Z)-2-[1-amino-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]-2-[5-ethyl-2-fluoro-3-(2-hydroxyethoxy)phenyl]ethylidene]hydrazinyl]thiophene-2-carboxylate

C31H37FN6O6S — CID 143779833

IUPACmethyl 3-[(2Z)-2-[1-amino-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]-2-[5-ethyl-2-fluoro-3-(2-hydroxyethoxy)phenyl]ethylidene]hydrazinyl]thiophene-2-carboxylate
SMILESCCc1cc(OCCO)c(F)c(C(Nc2ccc(C#N)c(CNC(=O)OC(C)(C)C)c2)/C(N)=N/Nc2ccsc2C(=O)OC)c1
InChIInChI=1S/C31H37FN6O6S/c1-6-18-13-22(25(32)24(14-18)43-11-10-39)26(28(34)38-37-23-9-12-45-27(23)29(40)42-5)36-21-8-7-19(16-33)20(15-21)17-35-30(41)44-31(2,3)4/h7-9,12-15,26,36-37,39H,6,10-11,17H2,1-5H3,(H2,34,38)(H,35,41)
InChIKeyJOVAYAHLTCWRBZ-UHFFFAOYSA-N
MW640.74 g/mol
LogP5.04
Rot. Bonds13

About methyl 3-[(2Z)-2-[1-amino-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]-2-[5-ethyl-2-fluoro-3-(2-hydroxyethoxy)phenyl]ethylidene]hydrazinyl]thiophene-2-carboxylate

methyl 3-[(2Z)-2-[1-amino-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]-2-[5-ethyl-2-fluoro-3-(2-hydroxyethoxy)phenyl]ethylidene]hydrazinyl]thiophene-2-carboxylate (PubChem CID 143779833) has the molecular formula C31H37FN6O6S and a molecular weight of 640.74 g/mol. Its IUPAC name is methyl 3-[(2Z)-2-[1-amino-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]-2-[5-ethyl-2-fluoro-3-(2-hydroxyethoxy)phenyl]ethylidene]hydrazinyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2Z)-2-[1-amino-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]-2-[5-ethyl-2-fluoro-3-(2-hydroxyethoxy)phenyl]ethylidene]hydrazinyl]thiophene-2-carboxylate
PubChem CID143779833
Molecular FormulaC31H37FN6O6S
Molecular Weight640.74 g/mol
Exact Mass640.25
IUPAC Namemethyl 3-[(2Z)-2-[1-amino-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]-2-[5-ethyl-2-fluoro-3-(2-hydroxyethoxy)phenyl]ethylidene]hydrazinyl]thiophene-2-carboxylate
SMILESCCc1cc(OCCO)c(F)c(C(Nc2ccc(C#N)c(CNC(=O)OC(C)(C)C)c2)/C(N)=N/Nc2ccsc2C(=O)OC)c1
InChIInChI=1S/C31H37FN6O6S/c1-6-18-13-22(25(32)24(14-18)43-11-10-39)26(28(34)38-37-23-9-12-45-27(23)29(40)42-5)36-21-8-7-19(16-33)20(15-21)17-35-30(41)44-31(2,3)4/h7-9,12-15,26,36-37,39H,6,10-11,17H2,1-5H3,(H2,34,38)(H,35,41)
InChIKeyJOVAYAHLTCWRBZ-UHFFFAOYSA-N
XLogP5.04
TPSA180.32 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500640.74
LogP ≤ 55.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl 3-[(2Z)-2-[1-amino-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]-2-[5-ethyl-2-fluoro-3-(2-hydroxyethoxy)phenyl]ethylidene]hydrazinyl]thiophene-2-carboxylate with MolForge

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Related Compounds

methyl 3-[3-[[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]-[5-ethyl-2-fluoro-3-[2-tri(propan-2-yl)silyloxyethoxy]phenyl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]thiophene-2-carboxylate
CID 135872763
methyl (1Z)-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-[5-ethyl-2-fluoro-3-[2-tri(propan-2-yl)silyloxyethoxy]phenyl]-N-methoxycarbonylethanimidothioate
CID 59511885
tert-butyl N-[[2-cyano-5-[[cyano-(8-methoxy-4H-1,3-benzodioxin-6-yl)methyl]amino]phenyl]methyl]carbamate
CID 25232250
methyl 2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-(5-ethyl-2-fluoro-3-methoxyphenyl)acetate
CID 59838038
N'-(2-aminoanilino)-2-(2-fluoro-4,5-dimethoxyphenyl)-2-[4-methanimidoyl-3-(methylaminomethyl)anilino]ethanimidamide;2,2,2-trifluoroacetic acid
CID 143779790
4-bromo-2-fluorobenzonitrile;tert-butyl N-[(4-bromo-2-fluorophenyl)methyl]carbamate
CID 159358876
tert-butyl N-[[3-(1-methoxypropan-2-ylamino)phenyl]methyl]carbamate
CID 103936425
5-bromo-2-methoxybenzonitrile;tert-butyl N-[(5-bromo-2-methoxyphenyl)methyl]carbamate
CID 159150361
tert-butyl N-[2-(2-cyano-5-methylphenoxy)ethyl]carbamate
CID 166513843
tert-butyl N-[(3-methoxy-4-propoxyphenyl)methyl]carbamate
CID 54777005
tert-butyl N-[2-(4-ethoxy-3-methoxyanilino)propyl]carbamate
CID 103388467
tert-butyl N-[[3-[1-(1,3-thiazol-2-yl)ethylamino]phenyl]methyl]carbamate
CID 103936431

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2Z)-2-[1-amino-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]-2-[5-ethyl-2-fluoro-3-(2-hydroxyethoxy)phenyl]ethylidene]hydrazinyl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(2Z)-2-[1-amino-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]-2-[5-ethyl-2-fluoro-3-(2-hydroxyethoxy)phenyl]ethylidene]hydrazinyl]thiophene-2-carboxylate (CID 143779833) is methyl 3-[(2Z)-2-[1-amino-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]-2-[5-ethyl-2-fluoro-3-(2-hydroxyethoxy)phenyl]ethylidene]hydrazinyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(2Z)-2-[1-amino-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]-2-[5-ethyl-2-fluoro-3-(2-hydroxyethoxy)phenyl]ethylidene]hydrazinyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(2Z)-2-[1-amino-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]-2-[5-ethyl-2-fluoro-3-(2-hydroxyethoxy)phenyl]ethylidene]hydrazinyl]thiophene-2-carboxylate is CCc1cc(OCCO)c(F)c(C(Nc2ccc(C#N)c(CNC(=O)OC(C)(C)C)c2)/C(N)=N/Nc2ccsc2C(=O)OC)c1.
What is the InChIKey of methyl 3-[(2Z)-2-[1-amino-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]-2-[5-ethyl-2-fluoro-3-(2-hydroxyethoxy)phenyl]ethylidene]hydrazinyl]thiophene-2-carboxylate?
The InChIKey is JOVAYAHLTCWRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN6O6S/c1-6-18-13-22(25(32)24(14-18)43-11-10-39)26(28(34)38-37-23-9-12-45-27(23)29(40)42-5)36-21-8-7-19(16-33)20(15-21)17-35-30(41)44-31(2,3)4/h7-9,12-15,26,36-37,39H,6,10-11,17H2,1-5H3,(H2,34,38)(H,35,41).
What are the key properties of methyl 3-[(2Z)-2-[1-amino-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]-2-[5-ethyl-2-fluoro-3-(2-hydroxyethoxy)phenyl]ethylidene]hydrazinyl]thiophene-2-carboxylate?
methyl 3-[(2Z)-2-[1-amino-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]-2-[5-ethyl-2-fluoro-3-(2-hydroxyethoxy)phenyl]ethylidene]hydrazinyl]thiophene-2-carboxylate has a molecular weight of 640.74 g/mol, XLogP of 5.04, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2Z)-2-[1-amino-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]-2-[5-ethyl-2-fluoro-3-(2-hydroxyethoxy)phenyl]ethylidene]hydrazinyl]thiophene-2-carboxylate is sourced from PubChem (CID 143779833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).