(E)-3-(6-chloro-2H-chromen-3-yl)-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide

C22H18ClNO3S — CID 134015443

IUPAC(E)-3-(6-chloro-2H-chromen-3-yl)-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/C1=Cc2cc(Cl)ccc2OC1)N(Cc1ccco1)Cc1cccs1
InChIInChI=1S/C22H18ClNO3S/c23-18-6-7-21-17(12-18)11-16(15-27-21)5-8-22(25)24(13-19-3-1-9-26-19)14-20-4-2-10-28-20/h1-12H,13-15H2/b8-5+
InChIKeyVLCPRRCCCPSJQX-VMPITWQZSA-N
MW411.91 g/mol
LogP5.56
Rot. Bonds6

About (E)-3-(6-chloro-2H-chromen-3-yl)-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide

(E)-3-(6-chloro-2H-chromen-3-yl)-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide (PubChem CID 134015443) has the molecular formula C22H18ClNO3S and a molecular weight of 411.91 g/mol. Its IUPAC name is (E)-3-(6-chloro-2H-chromen-3-yl)-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(6-chloro-2H-chromen-3-yl)-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
PubChem CID134015443
Molecular FormulaC22H18ClNO3S
Molecular Weight411.91 g/mol
Exact Mass411.07
IUPAC Name(E)-3-(6-chloro-2H-chromen-3-yl)-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/C1=Cc2cc(Cl)ccc2OC1)N(Cc1ccco1)Cc1cccs1
InChIInChI=1S/C22H18ClNO3S/c23-18-6-7-21-17(12-18)11-16(15-27-21)5-8-22(25)24(13-19-3-1-9-26-19)14-20-4-2-10-28-20/h1-12H,13-15H2/b8-5+
InChIKeyVLCPRRCCCPSJQX-VMPITWQZSA-N
XLogP5.56
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.91
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 8850492
(Z)-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)but-2-enamide
CID 71627874
(E)-3-(6-chloro-2H-chromen-3-yl)-N-ethyl-N-(2-hydroxyethyl)prop-2-enamide
CID 110886570
3,5-dichloro-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide
CID 24529398
5-chloro-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)-1-benzofuran-2-carboxamide
CID 31834551
(E)-N-(furan-2-ylmethyl)-3-(2-methyl-1,3-thiazol-4-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 16617006
(E)-3-(4-ethoxyphenyl)-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 134059271
(E)-3-(6-chloro-2H-chromen-3-yl)-1-(2-fluorophenyl)prop-2-en-1-one
CID 46192447
2,2,2-trifluoro-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)acetamide
CID 63374843
2-fluoro-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide
CID 78789331
N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)propanamide
CID 60644710
(E)-N-(furan-2-ylmethyl)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 31833911

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-chloro-2H-chromen-3-yl)-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-(6-chloro-2H-chromen-3-yl)-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide (CID 134015443) is (E)-3-(6-chloro-2H-chromen-3-yl)-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(6-chloro-2H-chromen-3-yl)-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(6-chloro-2H-chromen-3-yl)-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide is O=C(/C=C/C1=Cc2cc(Cl)ccc2OC1)N(Cc1ccco1)Cc1cccs1.
What is the InChIKey of (E)-3-(6-chloro-2H-chromen-3-yl)-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide?
The InChIKey is VLCPRRCCCPSJQX-VMPITWQZSA-N. The full InChI is InChI=1S/C22H18ClNO3S/c23-18-6-7-21-17(12-18)11-16(15-27-21)5-8-22(25)24(13-19-3-1-9-26-19)14-20-4-2-10-28-20/h1-12H,13-15H2/b8-5+.
What are the key properties of (E)-3-(6-chloro-2H-chromen-3-yl)-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide?
(E)-3-(6-chloro-2H-chromen-3-yl)-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide has a molecular weight of 411.91 g/mol, XLogP of 5.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-chloro-2H-chromen-3-yl)-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 134015443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).