(E)-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-thiophen-2-ylprop-2-enamide

C16H14ClNOS2 — CID 42921909

IUPAC(E)-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-thiophen-2-ylprop-2-enamide
SMILESO=C(/C=C/c1cccs1)NC1CCSc2ccc(Cl)cc21
InChIInChI=1S/C16H14ClNOS2/c17-11-3-5-15-13(10-11)14(7-9-21-15)18-16(19)6-4-12-2-1-8-20-12/h1-6,8,10,14H,7,9H2,(H,18,19)/b6-4+
InChIKeyANJFYPNRUAGZOO-GQCTYLIASA-N
MW335.88 g/mol
LogP4.77
Rot. Bonds3

About (E)-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-thiophen-2-ylprop-2-enamide

(E)-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-thiophen-2-ylprop-2-enamide (PubChem CID 42921909) has the molecular formula C16H14ClNOS2 and a molecular weight of 335.88 g/mol. Its IUPAC name is (E)-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-thiophen-2-ylprop-2-enamide
PubChem CID42921909
Molecular FormulaC16H14ClNOS2
Molecular Weight335.88 g/mol
Exact Mass335.02
IUPAC Name(E)-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-thiophen-2-ylprop-2-enamide
SMILESO=C(/C=C/c1cccs1)NC1CCSc2ccc(Cl)cc21
InChIInChI=1S/C16H14ClNOS2/c17-11-3-5-15-13(10-11)14(7-9-21-15)18-16(19)6-4-12-2-1-8-20-12/h1-6,8,10,14H,7,9H2,(H,18,19)/b6-4+
InChIKeyANJFYPNRUAGZOO-GQCTYLIASA-N
XLogP4.77
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.88
LogP ≤ 54.77
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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Related Compounds

(E)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-thiophen-2-ylprop-2-enamide
CID 8899095
(E)-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 46524362
(E)-N-cyclopentyl-3-thiophen-2-ylprop-2-enamide
CID 2164351
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)pyridine-4-carboxamide
CID 17479306
N-[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 26007669
N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 26007670
6-amino-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)hexanamide
CID 43709288
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2,2,2-trifluoroacetamide
CID 62492313
N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-2-pyrazol-1-ylacetamide
CID 39726216
N-(2-hydroxycyclohexyl)-3-thiophen-2-ylprop-2-enamide
CID 76941528
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)piperidine-4-carboxamide
CID 43709277
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)adamantane-1-carboxamide
CID 18120449

Frequently Asked Questions

What is the IUPAC name of (E)-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-thiophen-2-ylprop-2-enamide (CID 42921909) is (E)-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-thiophen-2-ylprop-2-enamide is O=C(/C=C/c1cccs1)NC1CCSc2ccc(Cl)cc21.
What is the InChIKey of (E)-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-thiophen-2-ylprop-2-enamide?
The InChIKey is ANJFYPNRUAGZOO-GQCTYLIASA-N. The full InChI is InChI=1S/C16H14ClNOS2/c17-11-3-5-15-13(10-11)14(7-9-21-15)18-16(19)6-4-12-2-1-8-20-12/h1-6,8,10,14H,7,9H2,(H,18,19)/b6-4+.
What are the key properties of (E)-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-thiophen-2-ylprop-2-enamide?
(E)-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-thiophen-2-ylprop-2-enamide has a molecular weight of 335.88 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 42921909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).