methyl 7-[(E)-3-[(4,5-dichlorothiophen-2-yl)sulfonylamino]-3-oxoprop-1-enyl]-1-[(3,4-difluorophenyl)methyl]-2-oxo-3,4,5,6-tetrahydroindole-3a-carboxylate

C24H20Cl2F2N2O6S2 — CID 44570872

IUPACmethyl 7-[(E)-3-[(4,5-dichlorothiophen-2-yl)sulfonylamino]-3-oxoprop-1-enyl]-1-[(3,4-difluorophenyl)methyl]-2-oxo-3,4,5,6-tetrahydroindole-3a-carboxylate
SMILESCOC(=O)C12CCCC(/C=C/C(=O)NS(=O)(=O)c3cc(Cl)c(Cl)s3)=C1N(Cc1ccc(F)c(F)c1)C(=O)C2
InChIInChI=1S/C24H20Cl2F2N2O6S2/c1-36-23(33)24-8-2-3-14(5-7-18(31)29-38(34,35)20-10-15(25)22(26)37-20)21(24)30(19(32)11-24)12-13-4-6-16(27)17(28)9-13/h4-7,9-10H,2-3,8,11-12H2,1H3,(H,29,31)/b7-5+
InChIKeyJMAZPDSSFIMAQZ-FNORWQNLSA-N
MW605.47 g/mol
LogP4.72
Rot. Bonds7

About methyl 7-[(E)-3-[(4,5-dichlorothiophen-2-yl)sulfonylamino]-3-oxoprop-1-enyl]-1-[(3,4-difluorophenyl)methyl]-2-oxo-3,4,5,6-tetrahydroindole-3a-carboxylate

methyl 7-[(E)-3-[(4,5-dichlorothiophen-2-yl)sulfonylamino]-3-oxoprop-1-enyl]-1-[(3,4-difluorophenyl)methyl]-2-oxo-3,4,5,6-tetrahydroindole-3a-carboxylate (PubChem CID 44570872) has the molecular formula C24H20Cl2F2N2O6S2 and a molecular weight of 605.47 g/mol. Its IUPAC name is methyl 7-[(E)-3-[(4,5-dichlorothiophen-2-yl)sulfonylamino]-3-oxoprop-1-enyl]-1-[(3,4-difluorophenyl)methyl]-2-oxo-3,4,5,6-tetrahydroindole-3a-carboxylate.

Molecular Properties

Compound Namemethyl 7-[(E)-3-[(4,5-dichlorothiophen-2-yl)sulfonylamino]-3-oxoprop-1-enyl]-1-[(3,4-difluorophenyl)methyl]-2-oxo-3,4,5,6-tetrahydroindole-3a-carboxylate
PubChem CID44570872
Molecular FormulaC24H20Cl2F2N2O6S2
Molecular Weight605.47 g/mol
Exact Mass604.01
IUPAC Namemethyl 7-[(E)-3-[(4,5-dichlorothiophen-2-yl)sulfonylamino]-3-oxoprop-1-enyl]-1-[(3,4-difluorophenyl)methyl]-2-oxo-3,4,5,6-tetrahydroindole-3a-carboxylate
SMILESCOC(=O)C12CCCC(/C=C/C(=O)NS(=O)(=O)c3cc(Cl)c(Cl)s3)=C1N(Cc1ccc(F)c(F)c1)C(=O)C2
InChIInChI=1S/C24H20Cl2F2N2O6S2/c1-36-23(33)24-8-2-3-14(5-7-18(31)29-38(34,35)20-10-15(25)22(26)37-20)21(24)30(19(32)11-24)12-13-4-6-16(27)17(28)9-13/h4-7,9-10H,2-3,8,11-12H2,1H3,(H,29,31)/b7-5+
InChIKeyJMAZPDSSFIMAQZ-FNORWQNLSA-N
XLogP4.72
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.47
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 7-[(E)-3-[(4,5-dichlorothiophen-2-yl)sulfonylamino]-3-oxoprop-1-enyl]-1-[(3,4-difluorophenyl)methyl]-2-oxo-3,4,5,6-tetrahydroindole-3a-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

N-(4,5-dichlorothiophen-2-ylsulfonyl)-3-(1-(3,4-difluorobenzyl)-3a-methyl-2-oxo-2,3,3a,4,5,6-hexahydro-1H-indol-7-yl)acrylamide
CID 44571289
methyl 1-[(2,4-dichlorophenyl)methyl]-7-[(E)-3-[(3,4-difluorophenyl)sulfonylamino]-3-oxoprop-1-enyl]-2-oxo-3,4,5,6-tetrahydroindole-3a-carboxylate
CID 44570910
methyl 1-[(2,4-dichlorophenyl)methyl]-2-oxo-7-[(E)-3-oxo-3-[(2,4,5-trifluorophenyl)sulfonylamino]prop-1-enyl]-3,4,5,6-tetrahydroindole-3a-carboxylate
CID 44570911
3-(1-(2,3-dichlorobenzyl)-3a-methyl-2-oxo-2,3,3a,4,5,6-hexahydro-1H-indol-7-yl)-N-(4,5-dichlorothiophen-2-ylsulfonyl)acrylamide
CID 44571243
3-(1-(2,4-dichlorobenzyl)-3a-methyl-2-oxo-2,3,3a,4,5,6-hexahydro-1H-indol-7-yl)-N-(4,5-dichlorothiophen-2-ylsulfonyl)acrylamide
CID 44571244
3-(1-(3-chlorobenzyl)-3a-methyl-2-oxo-2,3,3a,4,5,6-hexahydro-1H-indol-7-yl)-N-(4,5-dichlorothiophen-2-ylsulfonyl)acrylamide
CID 44571245
N-(4,5-dichlorothiophen-2-ylsulfonyl)-3-(1-(3-fluorobenzyl)-3a-methyl-2-oxo-2,3,3a,4,5,6-hexahydro-1H-indol-7-yl)acrylamide
CID 44571246
N-(4,5-dichlorothiophen-2-ylsulfonyl)-3-(1-(4-fluorobenzyl)-3a-methyl-2-oxo-2,3,3a,4,5,6-hexahydro-1H-indol-7-yl)acrylamide
CID 44571290
N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]prop-2-enamide
CID 75073878

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(E)-3-[(4,5-dichlorothiophen-2-yl)sulfonylamino]-3-oxoprop-1-enyl]-1-[(3,4-difluorophenyl)methyl]-2-oxo-3,4,5,6-tetrahydroindole-3a-carboxylate?
The IUPAC name of methyl 7-[(E)-3-[(4,5-dichlorothiophen-2-yl)sulfonylamino]-3-oxoprop-1-enyl]-1-[(3,4-difluorophenyl)methyl]-2-oxo-3,4,5,6-tetrahydroindole-3a-carboxylate (CID 44570872) is methyl 7-[(E)-3-[(4,5-dichlorothiophen-2-yl)sulfonylamino]-3-oxoprop-1-enyl]-1-[(3,4-difluorophenyl)methyl]-2-oxo-3,4,5,6-tetrahydroindole-3a-carboxylate.
What is the SMILES notation for methyl 7-[(E)-3-[(4,5-dichlorothiophen-2-yl)sulfonylamino]-3-oxoprop-1-enyl]-1-[(3,4-difluorophenyl)methyl]-2-oxo-3,4,5,6-tetrahydroindole-3a-carboxylate?
The canonical SMILES for methyl 7-[(E)-3-[(4,5-dichlorothiophen-2-yl)sulfonylamino]-3-oxoprop-1-enyl]-1-[(3,4-difluorophenyl)methyl]-2-oxo-3,4,5,6-tetrahydroindole-3a-carboxylate is COC(=O)C12CCCC(/C=C/C(=O)NS(=O)(=O)c3cc(Cl)c(Cl)s3)=C1N(Cc1ccc(F)c(F)c1)C(=O)C2.
What is the InChIKey of methyl 7-[(E)-3-[(4,5-dichlorothiophen-2-yl)sulfonylamino]-3-oxoprop-1-enyl]-1-[(3,4-difluorophenyl)methyl]-2-oxo-3,4,5,6-tetrahydroindole-3a-carboxylate?
The InChIKey is JMAZPDSSFIMAQZ-FNORWQNLSA-N. The full InChI is InChI=1S/C24H20Cl2F2N2O6S2/c1-36-23(33)24-8-2-3-14(5-7-18(31)29-38(34,35)20-10-15(25)22(26)37-20)21(24)30(19(32)11-24)12-13-4-6-16(27)17(28)9-13/h4-7,9-10H,2-3,8,11-12H2,1H3,(H,29,31)/b7-5+.
What are the key properties of methyl 7-[(E)-3-[(4,5-dichlorothiophen-2-yl)sulfonylamino]-3-oxoprop-1-enyl]-1-[(3,4-difluorophenyl)methyl]-2-oxo-3,4,5,6-tetrahydroindole-3a-carboxylate?
methyl 7-[(E)-3-[(4,5-dichlorothiophen-2-yl)sulfonylamino]-3-oxoprop-1-enyl]-1-[(3,4-difluorophenyl)methyl]-2-oxo-3,4,5,6-tetrahydroindole-3a-carboxylate has a molecular weight of 605.47 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(E)-3-[(4,5-dichlorothiophen-2-yl)sulfonylamino]-3-oxoprop-1-enyl]-1-[(3,4-difluorophenyl)methyl]-2-oxo-3,4,5,6-tetrahydroindole-3a-carboxylate is sourced from PubChem (CID 44570872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).