(E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]prop-2-enamide

C27H20Cl2N2O4S2 — CID 46885686

IUPAC(E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]prop-2-enamide
SMILESCC1C(=O)N(Cc2ccc3ccccc3c2)c2c(/C=C/C(=O)NS(=O)(=O)c3cc(Cl)c(Cl)s3)cccc21
InChIInChI=1S/C27H20Cl2N2O4S2/c1-16-21-8-4-7-19(11-12-23(32)30-37(34,35)24-14-22(28)26(29)36-24)25(21)31(27(16)33)15-17-9-10-18-5-2-3-6-20(18)13-17/h2-14,16H,15H2,1H3,(H,30,32)/b12-11+
InChIKeyQYLYWIBUJSSCSR-VAWYXSNFSA-N
MW571.51 g/mol
LogP6.38
Rot. Bonds6

About (E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]prop-2-enamide

(E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]prop-2-enamide (PubChem CID 46885686) has the molecular formula C27H20Cl2N2O4S2 and a molecular weight of 571.51 g/mol. Its IUPAC name is (E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]prop-2-enamide
PubChem CID46885686
Molecular FormulaC27H20Cl2N2O4S2
Molecular Weight571.51 g/mol
Exact Mass570.02
IUPAC Name(E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]prop-2-enamide
SMILESCC1C(=O)N(Cc2ccc3ccccc3c2)c2c(/C=C/C(=O)NS(=O)(=O)c3cc(Cl)c(Cl)s3)cccc21
InChIInChI=1S/C27H20Cl2N2O4S2/c1-16-21-8-4-7-19(11-12-23(32)30-37(34,35)24-14-22(28)26(29)36-24)25(21)31(27(16)33)15-17-9-10-18-5-2-3-6-20(18)13-17/h2-14,16H,15H2,1H3,(H,30,32)/b12-11+
InChIKeyQYLYWIBUJSSCSR-VAWYXSNFSA-N
XLogP6.38
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.51
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]prop-2-enamide?
The IUPAC name of (E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]prop-2-enamide (CID 46885686) is (E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]prop-2-enamide?
The canonical SMILES for (E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]prop-2-enamide is CC1C(=O)N(Cc2ccc3ccccc3c2)c2c(/C=C/C(=O)NS(=O)(=O)c3cc(Cl)c(Cl)s3)cccc21.
What is the InChIKey of (E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]prop-2-enamide?
The InChIKey is QYLYWIBUJSSCSR-VAWYXSNFSA-N. The full InChI is InChI=1S/C27H20Cl2N2O4S2/c1-16-21-8-4-7-19(11-12-23(32)30-37(34,35)24-14-22(28)26(29)36-24)25(21)31(27(16)33)15-17-9-10-18-5-2-3-6-20(18)13-17/h2-14,16H,15H2,1H3,(H,30,32)/b12-11+.
What are the key properties of (E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]prop-2-enamide?
(E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]prop-2-enamide has a molecular weight of 571.51 g/mol, XLogP of 6.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]prop-2-enamide is sourced from PubChem (CID 46885686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).