methyl (2E,4E)-4-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-cyclohexylamino]methyl]-4-methoxyphenyl]-2-methylhepta-2,4,6-trienoate

C32H32ClF2NO4S — CID 143520139

IUPACmethyl (2E,4E)-4-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-cyclohexylamino]methyl]-4-methoxyphenyl]-2-methylhepta-2,4,6-trienoate
SMILESC=C/C=C(\C=C(/C)C(=O)OC)c1ccc(OC)c(CN(C(=O)c2sc3c(F)ccc(F)c3c2Cl)C2CCCCC2)c1
InChIInChI=1S/C32H32ClF2NO4S/c1-5-9-20(16-19(2)32(38)40-4)21-12-15-26(39-3)22(17-21)18-36(23-10-7-6-8-11-23)31(37)30-28(33)27-24(34)13-14-25(35)29(27)41-30/h5,9,12-17,23H,1,6-8,10-11,18H2,2-4H3/b19-16+,20-9+
InChIKeyDDGSWLAYAPPFID-WQBGIHHKSA-N
MW600.13 g/mol
LogP8.51
Rot. Bonds9

About methyl (2E,4E)-4-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-cyclohexylamino]methyl]-4-methoxyphenyl]-2-methylhepta-2,4,6-trienoate

methyl (2E,4E)-4-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-cyclohexylamino]methyl]-4-methoxyphenyl]-2-methylhepta-2,4,6-trienoate (PubChem CID 143520139) has the molecular formula C32H32ClF2NO4S and a molecular weight of 600.13 g/mol. Its IUPAC name is methyl (2E,4E)-4-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-cyclohexylamino]methyl]-4-methoxyphenyl]-2-methylhepta-2,4,6-trienoate.

Molecular Properties

Compound Namemethyl (2E,4E)-4-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-cyclohexylamino]methyl]-4-methoxyphenyl]-2-methylhepta-2,4,6-trienoate
PubChem CID143520139
Molecular FormulaC32H32ClF2NO4S
Molecular Weight600.13 g/mol
Exact Mass599.17
IUPAC Namemethyl (2E,4E)-4-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-cyclohexylamino]methyl]-4-methoxyphenyl]-2-methylhepta-2,4,6-trienoate
SMILESC=C/C=C(\C=C(/C)C(=O)OC)c1ccc(OC)c(CN(C(=O)c2sc3c(F)ccc(F)c3c2Cl)C2CCCCC2)c1
InChIInChI=1S/C32H32ClF2NO4S/c1-5-9-20(16-19(2)32(38)40-4)21-12-15-26(39-3)22(17-21)18-36(23-10-7-6-8-11-23)31(37)30-28(33)27-24(34)13-14-25(35)29(27)41-30/h5,9,12-17,23H,1,6-8,10-11,18H2,2-4H3/b19-16+,20-9+
InChIKeyDDGSWLAYAPPFID-WQBGIHHKSA-N
XLogP8.51
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.13
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2E,4E)-4-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-cyclohexylamino]methyl]-4-methoxyphenyl]-2-methylhepta-2,4,6-trienoate with MolForge

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Related Compounds

3-chloro-N-cyclohexyl-4,7-difluoro-N-[(2E,4E)-2-methyl-4-pyridin-4-ylhepta-2,4,6-trienyl]-1-benzothiophene-2-carboxamide
CID 89271568
4-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-cyclohexylamino]methyl]-4-methoxyphenyl]pyridine-2-carboxylic acid
CID 143669592
3-chloro-N-cyclohexyl-4,7-difluoro-N-[(2-methoxy-5-pyrazin-2-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 71097545
methyl 3-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-cyclohexylamino]methyl]-4-methoxyphenyl]-6-ethylcyclohepta-1,3,5-triene-1-carboxylate
CID 143670421
N-[[5-[4-[acetyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl]-3-chloro-N-[4-[chloro(methyl)amino]cyclohexyl]-4,7-difluoro-1-benzothiophene-2-carboxamide
CID 88947926
3-chloro-N-cyclohexyl-4,7-difluoro-N-[[2-methoxy-5-(4-methylphenyl)phenyl]methyl]-1-benzothiophene-2-carboxamide;N-[1-(3-chloro-4,7-difluoro-1-benzothiophen-2-yl)ethenyl]-N-[[5-(2-fluoro-3-pyridinyl)-2-methoxyphenyl]methyl]cyclohexanamine;ethane;formaldehyde
CID 143669691
3-chloro-N-[[5-(4-ethynylphenyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 88947935
3-chloro-N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-N-[4-(dimethylamino)cyclohexyl]-4,7-difluoro-1-benzothiophene-2-carboxamide
CID 71097148
3-chloro-N-[4-[chloro(methyl)amino]cyclohexyl]-4,7-difluoro-N-[[2-methoxy-5-(4-methylsulfonylphenyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 88947925
3-chloro-N-cyclohexyl-N-[(2-ethyl-5-pyridin-4-ylphenyl)methyl]-4,7-difluoro-1-benzothiophene-2-carboxamide
CID 143520327
[4-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[4-(methylamino)cyclohexyl]amino]methyl]-4-methoxyphenyl]phenyl]methyl 2,2,2-trifluoroacetate
CID 88932731
tert-butyl N-[[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]amino]cyclohexyl]methyl]carbamate
CID 86618979

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E)-4-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-cyclohexylamino]methyl]-4-methoxyphenyl]-2-methylhepta-2,4,6-trienoate?
The IUPAC name of methyl (2E,4E)-4-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-cyclohexylamino]methyl]-4-methoxyphenyl]-2-methylhepta-2,4,6-trienoate (CID 143520139) is methyl (2E,4E)-4-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-cyclohexylamino]methyl]-4-methoxyphenyl]-2-methylhepta-2,4,6-trienoate.
What is the SMILES notation for methyl (2E,4E)-4-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-cyclohexylamino]methyl]-4-methoxyphenyl]-2-methylhepta-2,4,6-trienoate?
The canonical SMILES for methyl (2E,4E)-4-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-cyclohexylamino]methyl]-4-methoxyphenyl]-2-methylhepta-2,4,6-trienoate is C=C/C=C(\C=C(/C)C(=O)OC)c1ccc(OC)c(CN(C(=O)c2sc3c(F)ccc(F)c3c2Cl)C2CCCCC2)c1.
What is the InChIKey of methyl (2E,4E)-4-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-cyclohexylamino]methyl]-4-methoxyphenyl]-2-methylhepta-2,4,6-trienoate?
The InChIKey is DDGSWLAYAPPFID-WQBGIHHKSA-N. The full InChI is InChI=1S/C32H32ClF2NO4S/c1-5-9-20(16-19(2)32(38)40-4)21-12-15-26(39-3)22(17-21)18-36(23-10-7-6-8-11-23)31(37)30-28(33)27-24(34)13-14-25(35)29(27)41-30/h5,9,12-17,23H,1,6-8,10-11,18H2,2-4H3/b19-16+,20-9+.
What are the key properties of methyl (2E,4E)-4-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-cyclohexylamino]methyl]-4-methoxyphenyl]-2-methylhepta-2,4,6-trienoate?
methyl (2E,4E)-4-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-cyclohexylamino]methyl]-4-methoxyphenyl]-2-methylhepta-2,4,6-trienoate has a molecular weight of 600.13 g/mol, XLogP of 8.51, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E)-4-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-cyclohexylamino]methyl]-4-methoxyphenyl]-2-methylhepta-2,4,6-trienoate is sourced from PubChem (CID 143520139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).