(E)-4-(dimethylamino)-N-[(4-methoxy-1-benzothiophen-7-yl)methyl]but-2-enamide

C16H20N2O2S — CID 146098204

IUPAC(E)-4-(dimethylamino)-N-[(4-methoxy-1-benzothiophen-7-yl)methyl]but-2-enamide
SMILESCOc1ccc(CNC(=O)/C=C/CN(C)C)c2sccc12
InChIInChI=1S/C16H20N2O2S/c1-18(2)9-4-5-15(19)17-11-12-6-7-14(20-3)13-8-10-21-16(12)13/h4-8,10H,9,11H2,1-3H3,(H,17,19)/b5-4+
InChIKeyREDHJHHKUGJSHY-SNAWJCMRSA-N
MW304.42 g/mol
LogP2.64
Rot. Bonds6

About (E)-4-(dimethylamino)-N-[(4-methoxy-1-benzothiophen-7-yl)methyl]but-2-enamide

(E)-4-(dimethylamino)-N-[(4-methoxy-1-benzothiophen-7-yl)methyl]but-2-enamide (PubChem CID 146098204) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[(4-methoxy-1-benzothiophen-7-yl)methyl]but-2-enamide.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-N-[(4-methoxy-1-benzothiophen-7-yl)methyl]but-2-enamide
PubChem CID146098204
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Name(E)-4-(dimethylamino)-N-[(4-methoxy-1-benzothiophen-7-yl)methyl]but-2-enamide
SMILESCOc1ccc(CNC(=O)/C=C/CN(C)C)c2sccc12
InChIInChI=1S/C16H20N2O2S/c1-18(2)9-4-5-15(19)17-11-12-6-7-14(20-3)13-8-10-21-16(12)13/h4-8,10H,9,11H2,1-3H3,(H,17,19)/b5-4+
InChIKeyREDHJHHKUGJSHY-SNAWJCMRSA-N
XLogP2.64
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-methoxy-1-benzothiophen-7-yl)methyl]prop-2-enamide
CID 146095265
(E)-N-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-4-(dimethylamino)but-2-enamide
CID 146101068
(E)-4-(dimethylamino)-N-[[3-(methoxymethyl)-4-pyridinyl]methyl]but-2-enamide
CID 146098405
(E)-3-(2,4-dichlorophenyl)-N-[(2,3,4-trimethoxyphenyl)methyl]prop-2-enamide
CID 99996164
4,7-dimethoxy-1-benzothiophene
CID 11095506
(E)-4-(dimethylamino)-N-(2-hydroxy-2-thiophen-2-ylpropyl)but-2-enamide
CID 146101049
N-[(2,3,4-trimethoxyphenyl)methyl]acetamide
CID 18425632
(E)-4-(dimethylamino)-N-[2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]but-2-enamide
CID 146097662
4-methoxy-1-benzothiophen-7-ol
CID 119095255
2,2,2-trichloro-N-[(2,3,4-trimethoxyphenyl)methyl]acetamide
CID 67538566
N,N-dimethyl-2-[(2,3,4-trimethoxyphenyl)methylamino]acetamide
CID 43214462
(E)-N-[(2-ethoxyphenyl)methyl]-3-(2,3,4-trimethoxyphenyl)prop-2-enamide
CID 28570264

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-N-[(4-methoxy-1-benzothiophen-7-yl)methyl]but-2-enamide?
The IUPAC name of (E)-4-(dimethylamino)-N-[(4-methoxy-1-benzothiophen-7-yl)methyl]but-2-enamide (CID 146098204) is (E)-4-(dimethylamino)-N-[(4-methoxy-1-benzothiophen-7-yl)methyl]but-2-enamide.
What is the SMILES notation for (E)-4-(dimethylamino)-N-[(4-methoxy-1-benzothiophen-7-yl)methyl]but-2-enamide?
The canonical SMILES for (E)-4-(dimethylamino)-N-[(4-methoxy-1-benzothiophen-7-yl)methyl]but-2-enamide is COc1ccc(CNC(=O)/C=C/CN(C)C)c2sccc12.
What is the InChIKey of (E)-4-(dimethylamino)-N-[(4-methoxy-1-benzothiophen-7-yl)methyl]but-2-enamide?
The InChIKey is REDHJHHKUGJSHY-SNAWJCMRSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-18(2)9-4-5-15(19)17-11-12-6-7-14(20-3)13-8-10-21-16(12)13/h4-8,10H,9,11H2,1-3H3,(H,17,19)/b5-4+.
What are the key properties of (E)-4-(dimethylamino)-N-[(4-methoxy-1-benzothiophen-7-yl)methyl]but-2-enamide?
(E)-4-(dimethylamino)-N-[(4-methoxy-1-benzothiophen-7-yl)methyl]but-2-enamide has a molecular weight of 304.42 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-N-[(4-methoxy-1-benzothiophen-7-yl)methyl]but-2-enamide is sourced from PubChem (CID 146098204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).