(E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1'-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3-dioxolane-2,3'-indole]-7'-yl]prop-2-enamide

C28H20Cl2N2O6S2 — CID 46885605

IUPAC(E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1'-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3-dioxolane-2,3'-indole]-7'-yl]prop-2-enamide
SMILESO=C(/C=C/c1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C21OCCO1)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIInChI=1S/C28H20Cl2N2O6S2/c29-22-15-24(39-26(22)30)40(35,36)31-23(33)11-10-19-6-3-7-21-25(19)32(27(34)28(21)37-12-13-38-28)16-17-8-9-18-4-1-2-5-20(18)14-17/h1-11,14-15H,12-13,16H2,(H,31,33)/b11-10+
InChIKeyLOHPTCODRFISJW-ZHACJKMWSA-N
MW615.52 g/mol
LogP5.47
Rot. Bonds6

About (E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1'-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3-dioxolane-2,3'-indole]-7'-yl]prop-2-enamide

(E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1'-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3-dioxolane-2,3'-indole]-7'-yl]prop-2-enamide (PubChem CID 46885605) has the molecular formula C28H20Cl2N2O6S2 and a molecular weight of 615.52 g/mol. Its IUPAC name is (E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1'-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3-dioxolane-2,3'-indole]-7'-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1'-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3-dioxolane-2,3'-indole]-7'-yl]prop-2-enamide
PubChem CID46885605
Molecular FormulaC28H20Cl2N2O6S2
Molecular Weight615.52 g/mol
Exact Mass614.01
IUPAC Name(E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1'-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3-dioxolane-2,3'-indole]-7'-yl]prop-2-enamide
SMILESO=C(/C=C/c1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C21OCCO1)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIInChI=1S/C28H20Cl2N2O6S2/c29-22-15-24(39-26(22)30)40(35,36)31-23(33)11-10-19-6-3-7-21-25(19)32(27(34)28(21)37-12-13-38-28)16-17-8-9-18-4-1-2-5-20(18)14-17/h1-11,14-15H,12-13,16H2,(H,31,33)/b11-10+
InChIKeyLOHPTCODRFISJW-ZHACJKMWSA-N
XLogP5.47
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.52
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1'-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3-dioxolane-2,3'-indole]-7'-yl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1'-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3-dioxolane-2,3'-indole]-7'-yl]prop-2-enamide?
The IUPAC name of (E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1'-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3-dioxolane-2,3'-indole]-7'-yl]prop-2-enamide (CID 46885605) is (E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1'-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3-dioxolane-2,3'-indole]-7'-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1'-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3-dioxolane-2,3'-indole]-7'-yl]prop-2-enamide?
The canonical SMILES for (E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1'-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3-dioxolane-2,3'-indole]-7'-yl]prop-2-enamide is O=C(/C=C/c1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C21OCCO1)NS(=O)(=O)c1cc(Cl)c(Cl)s1.
What is the InChIKey of (E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1'-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3-dioxolane-2,3'-indole]-7'-yl]prop-2-enamide?
The InChIKey is LOHPTCODRFISJW-ZHACJKMWSA-N. The full InChI is InChI=1S/C28H20Cl2N2O6S2/c29-22-15-24(39-26(22)30)40(35,36)31-23(33)11-10-19-6-3-7-21-25(19)32(27(34)28(21)37-12-13-38-28)16-17-8-9-18-4-1-2-5-20(18)14-17/h1-11,14-15H,12-13,16H2,(H,31,33)/b11-10+.
What are the key properties of (E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1'-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3-dioxolane-2,3'-indole]-7'-yl]prop-2-enamide?
(E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1'-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3-dioxolane-2,3'-indole]-7'-yl]prop-2-enamide has a molecular weight of 615.52 g/mol, XLogP of 5.47, 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'-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3-dioxolane-2,3'-indole]-7'-yl]prop-2-enamide is sourced from PubChem (CID 46885605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).