(Z)-2-(benzenesulfonyl)-3-(3-phenoxythiophen-2-yl)prop-2-enenitrile

C19H13NO3S2 — CID 67581932

IUPAC(Z)-2-(benzenesulfonyl)-3-(3-phenoxythiophen-2-yl)prop-2-enenitrile
SMILESN#C/C(=C/c1sccc1Oc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H13NO3S2/c20-14-17(25(21,22)16-9-5-2-6-10-16)13-19-18(11-12-24-19)23-15-7-3-1-4-8-15/h1-13H/b17-13-
InChIKeyYBHGUDYJNRRKHK-LGMDPLHJSA-N
MW367.45 g/mol
LogP4.88
Rot. Bonds5

About (Z)-2-(benzenesulfonyl)-3-(3-phenoxythiophen-2-yl)prop-2-enenitrile

(Z)-2-(benzenesulfonyl)-3-(3-phenoxythiophen-2-yl)prop-2-enenitrile (PubChem CID 67581932) has the molecular formula C19H13NO3S2 and a molecular weight of 367.45 g/mol. Its IUPAC name is (Z)-2-(benzenesulfonyl)-3-(3-phenoxythiophen-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(benzenesulfonyl)-3-(3-phenoxythiophen-2-yl)prop-2-enenitrile
PubChem CID67581932
Molecular FormulaC19H13NO3S2
Molecular Weight367.45 g/mol
Exact Mass367.03
IUPAC Name(Z)-2-(benzenesulfonyl)-3-(3-phenoxythiophen-2-yl)prop-2-enenitrile
SMILESN#C/C(=C/c1sccc1Oc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H13NO3S2/c20-14-17(25(21,22)16-9-5-2-6-10-16)13-19-18(11-12-24-19)23-15-7-3-1-4-8-15/h1-13H/b17-13-
InChIKeyYBHGUDYJNRRKHK-LGMDPLHJSA-N
XLogP4.88
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(benzenesulfonyl)-3-(3-phenoxythiophen-2-yl)prop-2-enenitrile?
The IUPAC name of (Z)-2-(benzenesulfonyl)-3-(3-phenoxythiophen-2-yl)prop-2-enenitrile (CID 67581932) is (Z)-2-(benzenesulfonyl)-3-(3-phenoxythiophen-2-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(benzenesulfonyl)-3-(3-phenoxythiophen-2-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(benzenesulfonyl)-3-(3-phenoxythiophen-2-yl)prop-2-enenitrile is N#C/C(=C/c1sccc1Oc1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (Z)-2-(benzenesulfonyl)-3-(3-phenoxythiophen-2-yl)prop-2-enenitrile?
The InChIKey is YBHGUDYJNRRKHK-LGMDPLHJSA-N. The full InChI is InChI=1S/C19H13NO3S2/c20-14-17(25(21,22)16-9-5-2-6-10-16)13-19-18(11-12-24-19)23-15-7-3-1-4-8-15/h1-13H/b17-13-.
What are the key properties of (Z)-2-(benzenesulfonyl)-3-(3-phenoxythiophen-2-yl)prop-2-enenitrile?
(Z)-2-(benzenesulfonyl)-3-(3-phenoxythiophen-2-yl)prop-2-enenitrile has a molecular weight of 367.45 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(benzenesulfonyl)-3-(3-phenoxythiophen-2-yl)prop-2-enenitrile is sourced from PubChem (CID 67581932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).