N-[(E)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide

C20H22N2O4S — CID 172951664

IUPACN-[(E)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide
SMILESCOc1ccc(C(=O)CCC(=O)N/N=C2\CCCc3sccc32)cc1OC
InChIInChI=1S/C20H22N2O4S/c1-25-17-8-6-13(12-18(17)26-2)16(23)7-9-20(24)22-21-15-4-3-5-19-14(15)10-11-27-19/h6,8,10-12H,3-5,7,9H2,1-2H3,(H,22,24)/b21-15+
InChIKeyMGNBNRXRLKNBOS-RCCKNPSSSA-N
MW386.47 g/mol
LogP3.59
Rot. Bonds7

About N-[(E)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide

N-[(E)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide (PubChem CID 172951664) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is N-[(E)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[(E)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide
PubChem CID172951664
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC NameN-[(E)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide
SMILESCOc1ccc(C(=O)CCC(=O)N/N=C2\CCCc3sccc32)cc1OC
InChIInChI=1S/C20H22N2O4S/c1-25-17-8-6-13(12-18(17)26-2)16(23)7-9-20(24)22-21-15-4-3-5-19-14(15)10-11-27-19/h6,8,10-12H,3-5,7,9H2,1-2H3,(H,22,24)/b21-15+
InChIKeyMGNBNRXRLKNBOS-RCCKNPSSSA-N
XLogP3.59
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.59
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)-2,3-dihydrothiochromen-4-ylideneamino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide
CID 172942933
(6,7-dihydro-5H-1-benzothiophen-4-ylideneamino)urea
CID 77022594
N-cycloheptyl-4-(3,4-dimethoxyphenyl)-4-oxobutanamide
CID 17457747
[(Z)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino]thiourea
CID 65211711
3-amino-1-(3,4-dimethoxyphenyl)propan-1-one
CID 93183338
[(E)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino] N-methylcarbamate
CID 5362283
4-(2,3-dihydro-1H-inden-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxobutanamide
CID 32735771
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
1-(3,4-dimethoxyphenyl)-3-piperidin-1-ium-1-ylpropan-1-one chloride
CID 44663108
1-(3,4-dimethoxyphenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)ethanone
CID 84602448
3,4-dimethoxy-N-[(Z)-(3-oxoinden-1-ylidene)amino]benzamide
CID 6027685
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)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide?
The IUPAC name of N-[(E)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide (CID 172951664) is N-[(E)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide.
What is the SMILES notation for N-[(E)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide?
The canonical SMILES for N-[(E)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide is COc1ccc(C(=O)CCC(=O)N/N=C2\CCCc3sccc32)cc1OC.
What is the InChIKey of N-[(E)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide?
The InChIKey is MGNBNRXRLKNBOS-RCCKNPSSSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-25-17-8-6-13(12-18(17)26-2)16(23)7-9-20(24)22-21-15-4-3-5-19-14(15)10-11-27-19/h6,8,10-12H,3-5,7,9H2,1-2H3,(H,22,24)/b21-15+.
What are the key properties of N-[(E)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide?
N-[(E)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide has a molecular weight of 386.47 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide is sourced from PubChem (CID 172951664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).