(E)-3-[5-[(2,4-dichlorophenyl)methyl]-8-fluoro-2,2-dioxo-3,4-dihydro-1H-thiopyrano[4,3-b]indol-6-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylprop-2-enamide

C25H17Cl4FN2O5S3 — CID 71488281

IUPAC(E)-3-[5-[(2,4-dichlorophenyl)methyl]-8-fluoro-2,2-dioxo-3,4-dihydro-1H-thiopyrano[4,3-b]indol-6-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylprop-2-enamide
SMILESO=C(/C=C/c1cc(F)cc2c3c(n(Cc4ccc(Cl)cc4Cl)c12)CCS(=O)(=O)C3)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIInChI=1S/C25H17Cl4FN2O5S3/c26-15-3-1-14(19(27)8-15)11-32-21-5-6-39(34,35)12-18(21)17-9-16(30)7-13(24(17)32)2-4-22(33)31-40(36,37)23-10-20(28)25(29)38-23/h1-4,7-10H,5-6,11-12H2,(H,31,33)/b4-2+
InChIKeyJTMYSECCUPPCGC-DUXPYHPUSA-N
MW682.43 g/mol
LogP6.49
Rot. Bonds6

About (E)-3-[5-[(2,4-dichlorophenyl)methyl]-8-fluoro-2,2-dioxo-3,4-dihydro-1H-thiopyrano[4,3-b]indol-6-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylprop-2-enamide

(E)-3-[5-[(2,4-dichlorophenyl)methyl]-8-fluoro-2,2-dioxo-3,4-dihydro-1H-thiopyrano[4,3-b]indol-6-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylprop-2-enamide (PubChem CID 71488281) has the molecular formula C25H17Cl4FN2O5S3 and a molecular weight of 682.43 g/mol. Its IUPAC name is (E)-3-[5-[(2,4-dichlorophenyl)methyl]-8-fluoro-2,2-dioxo-3,4-dihydro-1H-thiopyrano[4,3-b]indol-6-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-[(2,4-dichlorophenyl)methyl]-8-fluoro-2,2-dioxo-3,4-dihydro-1H-thiopyrano[4,3-b]indol-6-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylprop-2-enamide
PubChem CID71488281
Molecular FormulaC25H17Cl4FN2O5S3
Molecular Weight682.43 g/mol
Exact Mass679.90
IUPAC Name(E)-3-[5-[(2,4-dichlorophenyl)methyl]-8-fluoro-2,2-dioxo-3,4-dihydro-1H-thiopyrano[4,3-b]indol-6-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylprop-2-enamide
SMILESO=C(/C=C/c1cc(F)cc2c3c(n(Cc4ccc(Cl)cc4Cl)c12)CCS(=O)(=O)C3)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIInChI=1S/C25H17Cl4FN2O5S3/c26-15-3-1-14(19(27)8-15)11-32-21-5-6-39(34,35)12-18(21)17-9-16(30)7-13(24(17)32)2-4-22(33)31-40(36,37)23-10-20(28)25(29)38-23/h1-4,7-10H,5-6,11-12H2,(H,31,33)/b4-2+
InChIKeyJTMYSECCUPPCGC-DUXPYHPUSA-N
XLogP6.49
TPSA102.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.43
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(2,4-dichlorophenyl)methyl]-8-fluoro-2,2-dioxo-3,4-dihydro-1H-thiopyrano[4,3-b]indol-6-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylprop-2-enamide?
The IUPAC name of (E)-3-[5-[(2,4-dichlorophenyl)methyl]-8-fluoro-2,2-dioxo-3,4-dihydro-1H-thiopyrano[4,3-b]indol-6-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylprop-2-enamide (CID 71488281) is (E)-3-[5-[(2,4-dichlorophenyl)methyl]-8-fluoro-2,2-dioxo-3,4-dihydro-1H-thiopyrano[4,3-b]indol-6-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylprop-2-enamide.
What is the SMILES notation for (E)-3-[5-[(2,4-dichlorophenyl)methyl]-8-fluoro-2,2-dioxo-3,4-dihydro-1H-thiopyrano[4,3-b]indol-6-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylprop-2-enamide?
The canonical SMILES for (E)-3-[5-[(2,4-dichlorophenyl)methyl]-8-fluoro-2,2-dioxo-3,4-dihydro-1H-thiopyrano[4,3-b]indol-6-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylprop-2-enamide is O=C(/C=C/c1cc(F)cc2c3c(n(Cc4ccc(Cl)cc4Cl)c12)CCS(=O)(=O)C3)NS(=O)(=O)c1cc(Cl)c(Cl)s1.
What is the InChIKey of (E)-3-[5-[(2,4-dichlorophenyl)methyl]-8-fluoro-2,2-dioxo-3,4-dihydro-1H-thiopyrano[4,3-b]indol-6-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylprop-2-enamide?
The InChIKey is JTMYSECCUPPCGC-DUXPYHPUSA-N. The full InChI is InChI=1S/C25H17Cl4FN2O5S3/c26-15-3-1-14(19(27)8-15)11-32-21-5-6-39(34,35)12-18(21)17-9-16(30)7-13(24(17)32)2-4-22(33)31-40(36,37)23-10-20(28)25(29)38-23/h1-4,7-10H,5-6,11-12H2,(H,31,33)/b4-2+.
What are the key properties of (E)-3-[5-[(2,4-dichlorophenyl)methyl]-8-fluoro-2,2-dioxo-3,4-dihydro-1H-thiopyrano[4,3-b]indol-6-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylprop-2-enamide?
(E)-3-[5-[(2,4-dichlorophenyl)methyl]-8-fluoro-2,2-dioxo-3,4-dihydro-1H-thiopyrano[4,3-b]indol-6-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylprop-2-enamide has a molecular weight of 682.43 g/mol, XLogP of 6.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[(2,4-dichlorophenyl)methyl]-8-fluoro-2,2-dioxo-3,4-dihydro-1H-thiopyrano[4,3-b]indol-6-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylprop-2-enamide is sourced from PubChem (CID 71488281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).