(E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-fluoro-3-methylindol-7-yl]prop-2-enamide

C25H19Cl2FN2O5S2 — CID 44627832

IUPAC(E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-fluoro-3-methylindol-7-yl]prop-2-enamide
SMILESCc1cn(Cc2ccc3c(c2)OCCO3)c2c(/C=C/C(=O)NS(=O)(=O)c3cc(Cl)c(Cl)s3)cc(F)cc12
InChIInChI=1S/C25H19Cl2FN2O5S2/c1-14-12-30(13-15-2-4-20-21(8-15)35-7-6-34-20)24-16(9-17(28)10-18(14)24)3-5-22(31)29-37(32,33)23-11-19(26)25(27)36-23/h2-5,8-12H,6-7,13H2,1H3,(H,29,31)/b5-3+
InChIKeyGCLVTPBATRELEE-HWKANZROSA-N
MW581.47 g/mol
LogP5.79
Rot. Bonds6

About (E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-fluoro-3-methylindol-7-yl]prop-2-enamide

(E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-fluoro-3-methylindol-7-yl]prop-2-enamide (PubChem CID 44627832) has the molecular formula C25H19Cl2FN2O5S2 and a molecular weight of 581.47 g/mol. Its IUPAC name is (E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-fluoro-3-methylindol-7-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-fluoro-3-methylindol-7-yl]prop-2-enamide
PubChem CID44627832
Molecular FormulaC25H19Cl2FN2O5S2
Molecular Weight581.47 g/mol
Exact Mass580.01
IUPAC Name(E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-fluoro-3-methylindol-7-yl]prop-2-enamide
SMILESCc1cn(Cc2ccc3c(c2)OCCO3)c2c(/C=C/C(=O)NS(=O)(=O)c3cc(Cl)c(Cl)s3)cc(F)cc12
InChIInChI=1S/C25H19Cl2FN2O5S2/c1-14-12-30(13-15-2-4-20-21(8-15)35-7-6-34-20)24-16(9-17(28)10-18(14)24)3-5-22(31)29-37(32,33)23-11-19(26)25(27)36-23/h2-5,8-12H,6-7,13H2,1H3,(H,29,31)/b5-3+
InChIKeyGCLVTPBATRELEE-HWKANZROSA-N
XLogP5.79
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.47
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3-fluoro-9-[(3-phenylphenyl)methyl]-5,6,7,8-tetrahydrocarbazol-1-yl]prop-2-enamide
CID 151695273
N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-(2-fluorophenyl)prop-2-enamide
CID 91942392
(E)-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-(4-fluorophenyl)prop-2-enamide
CID 75363379
3-(1,3-benzodioxol-5-yl)-N-(5-methylthiophen-2-yl)sulfonylprop-2-enamide
CID 71894435
(E)-3-[5-[(2,4-dichlorophenyl)methyl]-8-fluoro-3,4-dihydro-1H-pyrano[4,3-b]indol-6-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide
CID 71488335
N-(3,5-dichlorophenyl)sulfonyl-3-(5-fluoro-3-methyl-1H-indol-7-yl)prop-2-enamide
CID 66917923
3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylphenyl]-N-hydroxyprop-2-enamide;phosphoric acid
CID 173038881
3-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)prop-2-enamide
CID 71894493
(E)-3-(1,3-benzodioxol-5-yl)-N-(2,5-dichlorothiophen-3-yl)sulfonylprop-2-enamide
CID 75363628
(E)-3-(2-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 895562
1-[(3-chloro-4-fluorophenyl)methyl]-5-fluoro-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-4-one;ethane
CID 145173757
(E)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(3-fluorophenyl)prop-2-enamide
CID 7761215

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-fluoro-3-methylindol-7-yl]prop-2-enamide?
The IUPAC name of (E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-fluoro-3-methylindol-7-yl]prop-2-enamide (CID 44627832) is (E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-fluoro-3-methylindol-7-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-fluoro-3-methylindol-7-yl]prop-2-enamide?
The canonical SMILES for (E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-fluoro-3-methylindol-7-yl]prop-2-enamide is Cc1cn(Cc2ccc3c(c2)OCCO3)c2c(/C=C/C(=O)NS(=O)(=O)c3cc(Cl)c(Cl)s3)cc(F)cc12.
What is the InChIKey of (E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-fluoro-3-methylindol-7-yl]prop-2-enamide?
The InChIKey is GCLVTPBATRELEE-HWKANZROSA-N. The full InChI is InChI=1S/C25H19Cl2FN2O5S2/c1-14-12-30(13-15-2-4-20-21(8-15)35-7-6-34-20)24-16(9-17(28)10-18(14)24)3-5-22(31)29-37(32,33)23-11-19(26)25(27)36-23/h2-5,8-12H,6-7,13H2,1H3,(H,29,31)/b5-3+.
What are the key properties of (E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-fluoro-3-methylindol-7-yl]prop-2-enamide?
(E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-fluoro-3-methylindol-7-yl]prop-2-enamide has a molecular weight of 581.47 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-fluoro-3-methylindol-7-yl]prop-2-enamide is sourced from PubChem (CID 44627832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).