(Z)-3-chloro-2-(oxolan-2-ylmethyl)-3-phenyl-N-(thiophen-2-ylmethyl)prop-2-enamide

C19H20ClNO2S — CID 154711917

IUPAC(Z)-3-chloro-2-(oxolan-2-ylmethyl)-3-phenyl-N-(thiophen-2-ylmethyl)prop-2-enamide
SMILESO=C(NCc1cccs1)/C(CC1CCCO1)=C(\Cl)c1ccccc1
InChIInChI=1S/C19H20ClNO2S/c20-18(14-6-2-1-3-7-14)17(12-15-8-4-10-23-15)19(22)21-13-16-9-5-11-24-16/h1-3,5-7,9,11,15H,4,8,10,12-13H2,(H,21,22)/b18-17-
InChIKeyVBIJGZZVAOSZBY-ZCXUNETKSA-N
MW361.89 g/mol
LogP4.58
Rot. Bonds6

About (Z)-3-chloro-2-(oxolan-2-ylmethyl)-3-phenyl-N-(thiophen-2-ylmethyl)prop-2-enamide

(Z)-3-chloro-2-(oxolan-2-ylmethyl)-3-phenyl-N-(thiophen-2-ylmethyl)prop-2-enamide (PubChem CID 154711917) has the molecular formula C19H20ClNO2S and a molecular weight of 361.89 g/mol. Its IUPAC name is (Z)-3-chloro-2-(oxolan-2-ylmethyl)-3-phenyl-N-(thiophen-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-chloro-2-(oxolan-2-ylmethyl)-3-phenyl-N-(thiophen-2-ylmethyl)prop-2-enamide
PubChem CID154711917
Molecular FormulaC19H20ClNO2S
Molecular Weight361.89 g/mol
Exact Mass361.09
IUPAC Name(Z)-3-chloro-2-(oxolan-2-ylmethyl)-3-phenyl-N-(thiophen-2-ylmethyl)prop-2-enamide
SMILESO=C(NCc1cccs1)/C(CC1CCCO1)=C(\Cl)c1ccccc1
InChIInChI=1S/C19H20ClNO2S/c20-18(14-6-2-1-3-7-14)17(12-15-8-4-10-23-15)19(22)21-13-16-9-5-11-24-16/h1-3,5-7,9,11,15H,4,8,10,12-13H2,(H,21,22)/b18-17-
InChIKeyVBIJGZZVAOSZBY-ZCXUNETKSA-N
XLogP4.58
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.89
LogP ≤ 54.58
H-Bond Donors ≤ 51
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 (Z)-3-chloro-2-(oxolan-2-ylmethyl)-3-phenyl-N-(thiophen-2-ylmethyl)prop-2-enamide?
The IUPAC name of (Z)-3-chloro-2-(oxolan-2-ylmethyl)-3-phenyl-N-(thiophen-2-ylmethyl)prop-2-enamide (CID 154711917) is (Z)-3-chloro-2-(oxolan-2-ylmethyl)-3-phenyl-N-(thiophen-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-chloro-2-(oxolan-2-ylmethyl)-3-phenyl-N-(thiophen-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (Z)-3-chloro-2-(oxolan-2-ylmethyl)-3-phenyl-N-(thiophen-2-ylmethyl)prop-2-enamide is O=C(NCc1cccs1)/C(CC1CCCO1)=C(\Cl)c1ccccc1.
What is the InChIKey of (Z)-3-chloro-2-(oxolan-2-ylmethyl)-3-phenyl-N-(thiophen-2-ylmethyl)prop-2-enamide?
The InChIKey is VBIJGZZVAOSZBY-ZCXUNETKSA-N. The full InChI is InChI=1S/C19H20ClNO2S/c20-18(14-6-2-1-3-7-14)17(12-15-8-4-10-23-15)19(22)21-13-16-9-5-11-24-16/h1-3,5-7,9,11,15H,4,8,10,12-13H2,(H,21,22)/b18-17-.
What are the key properties of (Z)-3-chloro-2-(oxolan-2-ylmethyl)-3-phenyl-N-(thiophen-2-ylmethyl)prop-2-enamide?
(Z)-3-chloro-2-(oxolan-2-ylmethyl)-3-phenyl-N-(thiophen-2-ylmethyl)prop-2-enamide has a molecular weight of 361.89 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-chloro-2-(oxolan-2-ylmethyl)-3-phenyl-N-(thiophen-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 154711917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).