(E)-3-[1'-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3-dioxolane-2,3'-indole]-7'-yl]-N-thiophen-2-ylsulfanylprop-2-enamide

C28H22N2O4S2 — CID 143216676

IUPAC(E)-3-[1'-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3-dioxolane-2,3'-indole]-7'-yl]-N-thiophen-2-ylsulfanylprop-2-enamide
SMILESO=C(/C=C/c1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C21OCCO1)NSc1cccs1
InChIInChI=1S/C28H22N2O4S2/c31-24(29-36-25-9-4-16-35-25)13-12-21-7-3-8-23-26(21)30(27(32)28(23)33-14-15-34-28)18-19-10-11-20-5-1-2-6-22(20)17-19/h1-13,16-17H,14-15,18H2,(H,29,31)/b13-12+
InChIKeyYMMIUSPIFYMVTO-OUKQBFOZSA-N
MW514.63 g/mol
LogP5.48
Rot. Bonds6

About (E)-3-[1'-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3-dioxolane-2,3'-indole]-7'-yl]-N-thiophen-2-ylsulfanylprop-2-enamide

(E)-3-[1'-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3-dioxolane-2,3'-indole]-7'-yl]-N-thiophen-2-ylsulfanylprop-2-enamide (PubChem CID 143216676) has the molecular formula C28H22N2O4S2 and a molecular weight of 514.63 g/mol. Its IUPAC name is (E)-3-[1'-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3-dioxolane-2,3'-indole]-7'-yl]-N-thiophen-2-ylsulfanylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1'-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3-dioxolane-2,3'-indole]-7'-yl]-N-thiophen-2-ylsulfanylprop-2-enamide
PubChem CID143216676
Molecular FormulaC28H22N2O4S2
Molecular Weight514.63 g/mol
Exact Mass514.10
IUPAC Name(E)-3-[1'-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3-dioxolane-2,3'-indole]-7'-yl]-N-thiophen-2-ylsulfanylprop-2-enamide
SMILESO=C(/C=C/c1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C21OCCO1)NSc1cccs1
InChIInChI=1S/C28H22N2O4S2/c31-24(29-36-25-9-4-16-35-25)13-12-21-7-3-8-23-26(21)30(27(32)28(23)33-14-15-34-28)18-19-10-11-20-5-1-2-6-22(20)17-19/h1-13,16-17H,14-15,18H2,(H,29,31)/b13-12+
InChIKeyYMMIUSPIFYMVTO-OUKQBFOZSA-N
XLogP5.48
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.63
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[1'-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3-dioxolane-2,3'-indole]-7'-yl]-N-thiophen-2-ylsulfonylprop-2-enamide
CID 46885577
(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
N-[dihydroxy(thiophen-2-yl)-lambda4-sulfanyl]-3-[1'-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3-dioxolane-2,3'-indole]-7'-yl]propanamide
CID 57884049
3-[1'-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3-dioxolane-2,3'-indole]-7'-yl]-N-thiophen-2-ylsulfonylpropanamide
CID 57971114
3-[1'-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3-dioxolane-2,3'-indole]-7'-yl]-N-thiophen-2-ylsulfinylpropanamide
CID 70790925
bis[bis[bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]phosphanyl]phosphanyl]-[bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]phosphanyl-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]phosphanyl]phosphanyl]phosphane;N-[dihydroxy(thiophen-2-yl)-lambda4-sulfanyl]-3-[1'-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3-dioxolane-2,3'-indole]-7'-yl]propanamide
CID 159458139
(E)-3-[2'-hydroxy-1'-(naphthalen-2-ylmethyl)spiro[1,3-dioxolane-2,3'-indol-1-ium]-7'-yl]-N-thiophen-2-ylsulfanylprop-2-enamide
CID 164129542

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1'-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3-dioxolane-2,3'-indole]-7'-yl]-N-thiophen-2-ylsulfanylprop-2-enamide?
The IUPAC name of (E)-3-[1'-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3-dioxolane-2,3'-indole]-7'-yl]-N-thiophen-2-ylsulfanylprop-2-enamide (CID 143216676) is (E)-3-[1'-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3-dioxolane-2,3'-indole]-7'-yl]-N-thiophen-2-ylsulfanylprop-2-enamide.
What is the SMILES notation for (E)-3-[1'-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3-dioxolane-2,3'-indole]-7'-yl]-N-thiophen-2-ylsulfanylprop-2-enamide?
The canonical SMILES for (E)-3-[1'-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3-dioxolane-2,3'-indole]-7'-yl]-N-thiophen-2-ylsulfanylprop-2-enamide is O=C(/C=C/c1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C21OCCO1)NSc1cccs1.
What is the InChIKey of (E)-3-[1'-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3-dioxolane-2,3'-indole]-7'-yl]-N-thiophen-2-ylsulfanylprop-2-enamide?
The InChIKey is YMMIUSPIFYMVTO-OUKQBFOZSA-N. The full InChI is InChI=1S/C28H22N2O4S2/c31-24(29-36-25-9-4-16-35-25)13-12-21-7-3-8-23-26(21)30(27(32)28(23)33-14-15-34-28)18-19-10-11-20-5-1-2-6-22(20)17-19/h1-13,16-17H,14-15,18H2,(H,29,31)/b13-12+.
What are the key properties of (E)-3-[1'-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3-dioxolane-2,3'-indole]-7'-yl]-N-thiophen-2-ylsulfanylprop-2-enamide?
(E)-3-[1'-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3-dioxolane-2,3'-indole]-7'-yl]-N-thiophen-2-ylsulfanylprop-2-enamide has a molecular weight of 514.63 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1'-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3-dioxolane-2,3'-indole]-7'-yl]-N-thiophen-2-ylsulfanylprop-2-enamide is sourced from PubChem (CID 143216676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).