(E)-3-[1-[(4-methoxyphenyl)sulfinylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide

C19H20N2O3S — CID 155181335

IUPAC(E)-3-[1-[(4-methoxyphenyl)sulfinylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
SMILESCOc1ccc(S(=O)NC2CCc3cc(/C=C/C(N)=O)ccc32)cc1
InChIInChI=1S/C19H20N2O3S/c1-24-15-5-7-16(8-6-15)25(23)21-18-10-4-14-12-13(2-9-17(14)18)3-11-19(20)22/h2-3,5-9,11-12,18,21H,4,10H2,1H3,(H2,20,22)/b11-3+
InChIKeyZJYKABUTYFXFHP-QDEBKDIKSA-N
MW356.45 g/mol
LogP2.49
Rot. Bonds6

About (E)-3-[1-[(4-methoxyphenyl)sulfinylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide

(E)-3-[1-[(4-methoxyphenyl)sulfinylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide (PubChem CID 155181335) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is (E)-3-[1-[(4-methoxyphenyl)sulfinylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-[(4-methoxyphenyl)sulfinylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
PubChem CID155181335
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Name(E)-3-[1-[(4-methoxyphenyl)sulfinylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
SMILESCOc1ccc(S(=O)NC2CCc3cc(/C=C/C(N)=O)ccc32)cc1
InChIInChI=1S/C19H20N2O3S/c1-24-15-5-7-16(8-6-15)25(23)21-18-10-4-14-12-13(2-9-17(14)18)3-11-19(20)22/h2-3,5-9,11-12,18,21H,4,10H2,1H3,(H2,20,22)/b11-3+
InChIKeyZJYKABUTYFXFHP-QDEBKDIKSA-N
XLogP2.49
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-3-[1-[(4-methoxyphenyl)sulfinylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide?
The IUPAC name of (E)-3-[1-[(4-methoxyphenyl)sulfinylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide (CID 155181335) is (E)-3-[1-[(4-methoxyphenyl)sulfinylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-[1-[(4-methoxyphenyl)sulfinylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide?
The canonical SMILES for (E)-3-[1-[(4-methoxyphenyl)sulfinylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide is COc1ccc(S(=O)NC2CCc3cc(/C=C/C(N)=O)ccc32)cc1.
What is the InChIKey of (E)-3-[1-[(4-methoxyphenyl)sulfinylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide?
The InChIKey is ZJYKABUTYFXFHP-QDEBKDIKSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-24-15-5-7-16(8-6-15)25(23)21-18-10-4-14-12-13(2-9-17(14)18)3-11-19(20)22/h2-3,5-9,11-12,18,21H,4,10H2,1H3,(H2,20,22)/b11-3+.
What are the key properties of (E)-3-[1-[(4-methoxyphenyl)sulfinylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide?
(E)-3-[1-[(4-methoxyphenyl)sulfinylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide has a molecular weight of 356.45 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[(4-methoxyphenyl)sulfinylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide is sourced from PubChem (CID 155181335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).