(5Z)-5-(dimethylaminomethylidene)-2-(3-methoxyphenyl)-6,7-dihydro-1-benzothiophen-4-one

C18H19NO2S — CID 67405172

IUPAC(5Z)-5-(dimethylaminomethylidene)-2-(3-methoxyphenyl)-6,7-dihydro-1-benzothiophen-4-one
SMILESCOc1cccc(-c2cc3c(s2)CC/C(=C/N(C)C)C3=O)c1
InChIInChI=1S/C18H19NO2S/c1-19(2)11-13-7-8-16-15(18(13)20)10-17(22-16)12-5-4-6-14(9-12)21-3/h4-6,9-11H,7-8H2,1-3H3/b13-11-
InChIKeyXUZMYWSHSZWJOM-QBFSEMIESA-N
MW313.42 g/mol
LogP4.00
Rot. Bonds3

About (5Z)-5-(dimethylaminomethylidene)-2-(3-methoxyphenyl)-6,7-dihydro-1-benzothiophen-4-one

(5Z)-5-(dimethylaminomethylidene)-2-(3-methoxyphenyl)-6,7-dihydro-1-benzothiophen-4-one (PubChem CID 67405172) has the molecular formula C18H19NO2S and a molecular weight of 313.42 g/mol. Its IUPAC name is (5Z)-5-(dimethylaminomethylidene)-2-(3-methoxyphenyl)-6,7-dihydro-1-benzothiophen-4-one.

Molecular Properties

Compound Name(5Z)-5-(dimethylaminomethylidene)-2-(3-methoxyphenyl)-6,7-dihydro-1-benzothiophen-4-one
PubChem CID67405172
Molecular FormulaC18H19NO2S
Molecular Weight313.42 g/mol
Exact Mass313.11
IUPAC Name(5Z)-5-(dimethylaminomethylidene)-2-(3-methoxyphenyl)-6,7-dihydro-1-benzothiophen-4-one
SMILESCOc1cccc(-c2cc3c(s2)CC/C(=C/N(C)C)C3=O)c1
InChIInChI=1S/C18H19NO2S/c1-19(2)11-13-7-8-16-15(18(13)20)10-17(22-16)12-5-4-6-14(9-12)21-3/h4-6,9-11H,7-8H2,1-3H3/b13-11-
InChIKeyXUZMYWSHSZWJOM-QBFSEMIESA-N
XLogP4.00
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-(3-methoxyphenyl)-N-[3-(methylsulfonylmethyl)phenyl]-5,6-dihydrothieno[2,3-h]quinazolin-2-amine
CID 148788828
3-(3-methoxyphenyl)-2,5-diphenylthiophene
CID 86108193
2,5-bis(3-methoxyphenyl)-3-methylthiophene
CID 123497172
(6E)-6-(dimethylaminomethylidene)-3-methoxy-7,8-dihydroisoquinolin-5-one
CID 18180245
azane;1-methoxy-3-(3-methoxyphenyl)benzene
CID 174719266
1-methoxy-3-(3-methoxyphenyl)benzene;sulfane
CID 175169762
5-(3-methoxyphenyl)-1,3-thiazole-2-carboxylic acid
CID 46785031
2-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohex-2-en-1-one
CID 18753190
2-(3-methoxyphenyl)-5,7-dihydro-4H-1,3-benzothiazol-6-one
CID 82301119
(2Z)-2-(dimethylaminomethylidene)-7-nitro-3,4-dihydronaphthalen-1-one
CID 3004938
sodium [5-(3-methoxyphenyl)thiophen-2-yl] sulfate
CID 23664900
(2E)-2-(dimethylaminomethylidene)-7-nitro-3,4-dihydronaphthalen-1-one
CID 3033794

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(dimethylaminomethylidene)-2-(3-methoxyphenyl)-6,7-dihydro-1-benzothiophen-4-one?
The IUPAC name of (5Z)-5-(dimethylaminomethylidene)-2-(3-methoxyphenyl)-6,7-dihydro-1-benzothiophen-4-one (CID 67405172) is (5Z)-5-(dimethylaminomethylidene)-2-(3-methoxyphenyl)-6,7-dihydro-1-benzothiophen-4-one.
What is the SMILES notation for (5Z)-5-(dimethylaminomethylidene)-2-(3-methoxyphenyl)-6,7-dihydro-1-benzothiophen-4-one?
The canonical SMILES for (5Z)-5-(dimethylaminomethylidene)-2-(3-methoxyphenyl)-6,7-dihydro-1-benzothiophen-4-one is COc1cccc(-c2cc3c(s2)CC/C(=C/N(C)C)C3=O)c1.
What is the InChIKey of (5Z)-5-(dimethylaminomethylidene)-2-(3-methoxyphenyl)-6,7-dihydro-1-benzothiophen-4-one?
The InChIKey is XUZMYWSHSZWJOM-QBFSEMIESA-N. The full InChI is InChI=1S/C18H19NO2S/c1-19(2)11-13-7-8-16-15(18(13)20)10-17(22-16)12-5-4-6-14(9-12)21-3/h4-6,9-11H,7-8H2,1-3H3/b13-11-.
What are the key properties of (5Z)-5-(dimethylaminomethylidene)-2-(3-methoxyphenyl)-6,7-dihydro-1-benzothiophen-4-one?
(5Z)-5-(dimethylaminomethylidene)-2-(3-methoxyphenyl)-6,7-dihydro-1-benzothiophen-4-one has a molecular weight of 313.42 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(dimethylaminomethylidene)-2-(3-methoxyphenyl)-6,7-dihydro-1-benzothiophen-4-one is sourced from PubChem (CID 67405172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).