N-[(Z)-3-(3,4-dihydro-2H-thiochromen-4-ylamino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide

C23H20N2O3S — CID 86942397

IUPACN-[(Z)-3-(3,4-dihydro-2H-thiochromen-4-ylamino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(NC1CCSc2ccccc21)/C(=C/c1ccco1)NC(=O)c1ccccc1
InChIInChI=1S/C23H20N2O3S/c26-22(16-7-2-1-3-8-16)25-20(15-17-9-6-13-28-17)23(27)24-19-12-14-29-21-11-5-4-10-18(19)21/h1-11,13,15,19H,12,14H2,(H,24,27)(H,25,26)/b20-15-
InChIKeyYEJJVTXTPSPJAV-HKWRFOASSA-N
MW404.49 g/mol
LogP4.40
Rot. Bonds5

About N-[(Z)-3-(3,4-dihydro-2H-thiochromen-4-ylamino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-(3,4-dihydro-2H-thiochromen-4-ylamino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 86942397) has the molecular formula C23H20N2O3S and a molecular weight of 404.49 g/mol. Its IUPAC name is N-[(Z)-3-(3,4-dihydro-2H-thiochromen-4-ylamino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-(3,4-dihydro-2H-thiochromen-4-ylamino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID86942397
Molecular FormulaC23H20N2O3S
Molecular Weight404.49 g/mol
Exact Mass404.12
IUPAC NameN-[(Z)-3-(3,4-dihydro-2H-thiochromen-4-ylamino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(NC1CCSc2ccccc21)/C(=C/c1ccco1)NC(=O)c1ccccc1
InChIInChI=1S/C23H20N2O3S/c26-22(16-7-2-1-3-8-16)25-20(15-17-9-6-13-28-17)23(27)24-19-12-14-29-21-11-5-4-10-18(19)21/h1-11,13,15,19H,12,14H2,(H,24,27)(H,25,26)/b20-15-
InChIKeyYEJJVTXTPSPJAV-HKWRFOASSA-N
XLogP4.40
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(Z)-3-(3,4-dihydro-2H-thiochromen-4-ylamino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide 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-[(Z)-1-(furan-2-yl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]benzamide
CID 5305148
N-[(E)-1-(furan-2-yl)-3-oxo-3-(propan-2-ylamino)prop-1-en-2-yl]benzamide
CID 5344061
4-chloro-N-[(Z)-3-(cyclohexylamino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 5437782
N-[1-(furan-2-yl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]benzamide
CID 820382
N-[(E)-1-(furan-2-yl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]benzamide
CID 5409301
N-[1-(furan-2-yl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 3092968
N-[(Z)-1-(furan-2-yl)-3-oxo-3-[(1-pyridin-2-ylpiperidin-4-yl)amino]prop-1-en-2-yl]benzamide
CID 86942402
N-[3-[[1-[2-(dimethylamino)-2-oxoethyl]piperidin-4-yl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 103599646
N-[1-(furan-2-yl)-3-(4-hydroxyanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 828229
N-[3-[[3-[[2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]-2-hydroxypropyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 3821366
N-[(Z)-1-(furan-2-yl)-3-oxo-3-(3-phenylpropylamino)prop-1-en-2-yl]benzamide
CID 86942198
N-[(Z)-1-(furan-2-yl)-3-oxo-3-[[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]amino]prop-1-en-2-yl]-3-methylbenzamide
CID 100501792

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-(3,4-dihydro-2H-thiochromen-4-ylamino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-(3,4-dihydro-2H-thiochromen-4-ylamino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide (CID 86942397) is N-[(Z)-3-(3,4-dihydro-2H-thiochromen-4-ylamino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-(3,4-dihydro-2H-thiochromen-4-ylamino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-(3,4-dihydro-2H-thiochromen-4-ylamino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide is O=C(NC1CCSc2ccccc21)/C(=C/c1ccco1)NC(=O)c1ccccc1.
What is the InChIKey of N-[(Z)-3-(3,4-dihydro-2H-thiochromen-4-ylamino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is YEJJVTXTPSPJAV-HKWRFOASSA-N. The full InChI is InChI=1S/C23H20N2O3S/c26-22(16-7-2-1-3-8-16)25-20(15-17-9-6-13-28-17)23(27)24-19-12-14-29-21-11-5-4-10-18(19)21/h1-11,13,15,19H,12,14H2,(H,24,27)(H,25,26)/b20-15-.
What are the key properties of N-[(Z)-3-(3,4-dihydro-2H-thiochromen-4-ylamino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-3-(3,4-dihydro-2H-thiochromen-4-ylamino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 404.49 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-(3,4-dihydro-2H-thiochromen-4-ylamino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 86942397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).