(E)-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide

C19H17ClFNO2S — CID 46524362

IUPAC(E)-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NC2CCSc3ccc(Cl)cc32)cc1F
InChIInChI=1S/C19H17ClFNO2S/c1-24-17-5-2-12(10-15(17)21)3-7-19(23)22-16-8-9-25-18-6-4-13(20)11-14(16)18/h2-7,10-11,16H,8-9H2,1H3,(H,22,23)/b7-3+
InChIKeyUPYMWZXBYBECJV-XVNBXDOJSA-N
MW377.87 g/mol
LogP4.85
Rot. Bonds4

About (E)-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide

(E)-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide (PubChem CID 46524362) has the molecular formula C19H17ClFNO2S and a molecular weight of 377.87 g/mol. Its IUPAC name is (E)-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
PubChem CID46524362
Molecular FormulaC19H17ClFNO2S
Molecular Weight377.87 g/mol
Exact Mass377.07
IUPAC Name(E)-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NC2CCSc3ccc(Cl)cc32)cc1F
InChIInChI=1S/C19H17ClFNO2S/c1-24-17-5-2-12(10-15(17)21)3-7-19(23)22-16-8-9-25-18-6-4-13(20)11-14(16)18/h2-7,10-11,16H,8-9H2,1H3,(H,22,23)/b7-3+
InChIKeyUPYMWZXBYBECJV-XVNBXDOJSA-N
XLogP4.85
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.87
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-cyclopropyl-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 78911756
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3,4-dimethoxybenzamide
CID 17484910
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]prop-2-enamide
CID 104927946
3-(3-fluoro-4-methoxyphenyl)-N-(3-hydroxycyclobutyl)prop-2-enamide
CID 77109873
(E)-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-thiophen-2-ylprop-2-enamide
CID 42921909
[4-[(E)-3-[(6-chloro-3,4-dihydro-2H-chromen-4-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 108764762
5-chloro-N'-[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]-2-methoxybenzohydrazide
CID 9278532
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-methoxybutanamide
CID 47082557
(Z)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoic acid
CID 92855049
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[(2-methylpropan-2-yl)oxy]prop-2-enamide
CID 82723472
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2,2,2-trifluoroacetamide
CID 62492313
(E)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-(4-fluorophenyl)prop-2-enamide
CID 7678621

Frequently Asked Questions

What is the IUPAC name of (E)-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide (CID 46524362) is (E)-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)NC2CCSc3ccc(Cl)cc32)cc1F.
What is the InChIKey of (E)-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide?
The InChIKey is UPYMWZXBYBECJV-XVNBXDOJSA-N. The full InChI is InChI=1S/C19H17ClFNO2S/c1-24-17-5-2-12(10-15(17)21)3-7-19(23)22-16-8-9-25-18-6-4-13(20)11-14(16)18/h2-7,10-11,16H,8-9H2,1H3,(H,22,23)/b7-3+.
What are the key properties of (E)-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide?
(E)-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide has a molecular weight of 377.87 g/mol, XLogP of 4.85, 4 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-(3-fluoro-4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 46524362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).