N-[(E)-2,3-dihydrothiochromen-4-ylideneamino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide

C21H22N2O4S — CID 172942933

IUPACN-[(E)-2,3-dihydrothiochromen-4-ylideneamino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide
SMILESCOc1ccc(C(=O)CCC(=O)N/N=C2\CCSc3ccccc32)cc1OC
InChIInChI=1S/C21H22N2O4S/c1-26-18-9-7-14(13-19(18)27-2)17(24)8-10-21(25)23-22-16-11-12-28-20-6-4-3-5-15(16)20/h3-7,9,13H,8,10-12H2,1-2H3,(H,23,25)/b22-16+
InChIKeyMWQRVQWPYLCXTH-CJLVFECKSA-N
MW398.48 g/mol
LogP3.68
Rot. Bonds7

About N-[(E)-2,3-dihydrothiochromen-4-ylideneamino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide

N-[(E)-2,3-dihydrothiochromen-4-ylideneamino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide (PubChem CID 172942933) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is N-[(E)-2,3-dihydrothiochromen-4-ylideneamino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[(E)-2,3-dihydrothiochromen-4-ylideneamino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide
PubChem CID172942933
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC NameN-[(E)-2,3-dihydrothiochromen-4-ylideneamino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide
SMILESCOc1ccc(C(=O)CCC(=O)N/N=C2\CCSc3ccccc32)cc1OC
InChIInChI=1S/C21H22N2O4S/c1-26-18-9-7-14(13-19(18)27-2)17(24)8-10-21(25)23-22-16-11-12-28-20-6-4-3-5-15(16)20/h3-7,9,13H,8,10-12H2,1-2H3,(H,23,25)/b22-16+
InChIKeyMWQRVQWPYLCXTH-CJLVFECKSA-N
XLogP3.68
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide
CID 172951664
N-[(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]-2-(2-methoxyanilino)acetamide
CID 4541197
N-(2,3-dihydrothiochromen-4-ylideneamino)benzamide
CID 123570357
[(Z)-2,3-dihydrothiochromen-4-ylideneamino] 3,4,5-trimethoxybenzoate
CID 6522386
[(E)-2,3-dihydrothiochromen-4-ylideneamino] 3,4,5-trimethoxybenzoate
CID 6017615
3,4-dimethoxy-N-[(Z)-(3-oxoinden-1-ylidene)amino]benzamide
CID 6027685
3-amino-1-(3,4-dimethoxyphenyl)propan-1-one
CID 93183338
N-cycloheptyl-4-(3,4-dimethoxyphenyl)-4-oxobutanamide
CID 17457747
N-[(Z)-[1-(1-benzothiophen-3-yl)-2-cyclopropylethylidene]amino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide;N-[(E)-[1-(1-benzothiophen-3-yl)-2-cyclopropylethylidene]amino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide
CID 157158138
N-[(E)-1-(1-benzofuran-3-yl)ethylideneamino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide
CID 172986554
N-[2-(1-benzothiophen-3-yl)-2-oxoethyl]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide
CID 159666218
N-[(Z)-1-(1-benzothiophen-3-yl)hexylideneamino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide
CID 158835820

Frequently Asked Questions

What is the IUPAC name of N-[(E)-2,3-dihydrothiochromen-4-ylideneamino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide?
The IUPAC name of N-[(E)-2,3-dihydrothiochromen-4-ylideneamino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide (CID 172942933) is N-[(E)-2,3-dihydrothiochromen-4-ylideneamino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide.
What is the SMILES notation for N-[(E)-2,3-dihydrothiochromen-4-ylideneamino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide?
The canonical SMILES for N-[(E)-2,3-dihydrothiochromen-4-ylideneamino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide is COc1ccc(C(=O)CCC(=O)N/N=C2\CCSc3ccccc32)cc1OC.
What is the InChIKey of N-[(E)-2,3-dihydrothiochromen-4-ylideneamino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide?
The InChIKey is MWQRVQWPYLCXTH-CJLVFECKSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-26-18-9-7-14(13-19(18)27-2)17(24)8-10-21(25)23-22-16-11-12-28-20-6-4-3-5-15(16)20/h3-7,9,13H,8,10-12H2,1-2H3,(H,23,25)/b22-16+.
What are the key properties of N-[(E)-2,3-dihydrothiochromen-4-ylideneamino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide?
N-[(E)-2,3-dihydrothiochromen-4-ylideneamino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide has a molecular weight of 398.48 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2,3-dihydrothiochromen-4-ylideneamino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide is sourced from PubChem (CID 172942933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).