ethyl 4-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-4-oxobutanoate

C26H27ClN4O6S2 — CID 56847221

IUPACethyl 4-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NCc1cccc(Cn2nc(NS(=O)(=O)c3ccc(Cl)s3)c3c(OC)cccc32)c1
InChIInChI=1S/C26H27ClN4O6S2/c1-3-37-23(33)12-11-22(32)28-15-17-6-4-7-18(14-17)16-31-19-8-5-9-20(36-2)25(19)26(29-31)30-39(34,35)24-13-10-21(27)38-24/h4-10,13-14H,3,11-12,15-16H2,1-2H3,(H,28,32)(H,29,30)
InChIKeyZGXSLHWKVXDYKY-UHFFFAOYSA-N
MW591.11 g/mol
LogP4.57
Rot. Bonds12

About ethyl 4-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-4-oxobutanoate

ethyl 4-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-4-oxobutanoate (PubChem CID 56847221) has the molecular formula C26H27ClN4O6S2 and a molecular weight of 591.11 g/mol. Its IUPAC name is ethyl 4-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-4-oxobutanoate
PubChem CID56847221
Molecular FormulaC26H27ClN4O6S2
Molecular Weight591.11 g/mol
Exact Mass590.11
IUPAC Nameethyl 4-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NCc1cccc(Cn2nc(NS(=O)(=O)c3ccc(Cl)s3)c3c(OC)cccc32)c1
InChIInChI=1S/C26H27ClN4O6S2/c1-3-37-23(33)12-11-22(32)28-15-17-6-4-7-18(14-17)16-31-19-8-5-9-20(36-2)25(19)26(29-31)30-39(34,35)24-13-10-21(27)38-24/h4-10,13-14H,3,11-12,15-16H2,1-2H3,(H,28,32)(H,29,30)
InChIKeyZGXSLHWKVXDYKY-UHFFFAOYSA-N
XLogP4.57
TPSA128.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.11
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-4-oxobutanoate with MolForge

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Related Compounds

2-amino-N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]acetamide
CID 59456070
N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]-2-(methylamino)acetamide;hydrochloride
CID 66664381
(2S)-2-amino-N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]propanamide
CID 59456032
(2S)-N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]-2-(methylamino)propanamide
CID 59456106
(2R)-N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]azetidine-2-carboxamide
CID 59456087
3-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylcarbamoyl]benzoic acid
CID 59456094
methyl 2-amino-4-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-4-oxobutanoate;2,2,2-trifluoroacetic acid
CID 162333254
N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]-1H-pyrrole-2-carboxamide
CID 59456108
N-[1-[[3-[3-(1-aminocyclopropyl)-3-oxopropyl]phenyl]methyl]-4-methoxyindazol-3-yl]-5-chlorothiophene-2-sulfonamide
CID 58054381
N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]oxetane-2-carboxamide
CID 71583489
N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]-2-methyl-2-(methylamino)propanamide;formic acid
CID 66619782
(2R)-N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]piperidine-2-carboxamide
CID 59456110

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-4-oxobutanoate (CID 56847221) is ethyl 4-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-4-oxobutanoate is CCOC(=O)CCC(=O)NCc1cccc(Cn2nc(NS(=O)(=O)c3ccc(Cl)s3)c3c(OC)cccc32)c1.
What is the InChIKey of ethyl 4-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-4-oxobutanoate?
The InChIKey is ZGXSLHWKVXDYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O6S2/c1-3-37-23(33)12-11-22(32)28-15-17-6-4-7-18(14-17)16-31-19-8-5-9-20(36-2)25(19)26(29-31)30-39(34,35)24-13-10-21(27)38-24/h4-10,13-14H,3,11-12,15-16H2,1-2H3,(H,28,32)(H,29,30).
What are the key properties of ethyl 4-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-4-oxobutanoate?
ethyl 4-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-4-oxobutanoate has a molecular weight of 591.11 g/mol, XLogP of 4.57, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-4-oxobutanoate is sourced from PubChem (CID 56847221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).