(2E)-2-(6,6-dimethyl-5,7-dihydrothieno[3,2-c]pyridin-4-ylidene)-1-(2-methoxyphenyl)ethanone

C18H19NO2S — CID 10308529

IUPAC(2E)-2-(6,6-dimethyl-5,7-dihydrothieno[3,2-c]pyridin-4-ylidene)-1-(2-methoxyphenyl)ethanone
SMILESCOc1ccccc1C(=O)/C=C1/NC(C)(C)Cc2sccc21
InChIInChI=1S/C18H19NO2S/c1-18(2)11-17-12(8-9-22-17)14(19-18)10-15(20)13-6-4-5-7-16(13)21-3/h4-10,19H,11H2,1-3H3/b14-10+
InChIKeyIIVKTZMOCBCRAR-GXDHUFHOSA-N
MW313.42 g/mol
LogP3.90
Rot. Bonds3

About (2E)-2-(6,6-dimethyl-5,7-dihydrothieno[3,2-c]pyridin-4-ylidene)-1-(2-methoxyphenyl)ethanone

(2E)-2-(6,6-dimethyl-5,7-dihydrothieno[3,2-c]pyridin-4-ylidene)-1-(2-methoxyphenyl)ethanone (PubChem CID 10308529) has the molecular formula C18H19NO2S and a molecular weight of 313.42 g/mol. Its IUPAC name is (2E)-2-(6,6-dimethyl-5,7-dihydrothieno[3,2-c]pyridin-4-ylidene)-1-(2-methoxyphenyl)ethanone.

Molecular Properties

Compound Name(2E)-2-(6,6-dimethyl-5,7-dihydrothieno[3,2-c]pyridin-4-ylidene)-1-(2-methoxyphenyl)ethanone
PubChem CID10308529
Molecular FormulaC18H19NO2S
Molecular Weight313.42 g/mol
Exact Mass313.11
IUPAC Name(2E)-2-(6,6-dimethyl-5,7-dihydrothieno[3,2-c]pyridin-4-ylidene)-1-(2-methoxyphenyl)ethanone
SMILESCOc1ccccc1C(=O)/C=C1/NC(C)(C)Cc2sccc21
InChIInChI=1S/C18H19NO2S/c1-18(2)11-17-12(8-9-22-17)14(19-18)10-15(20)13-6-4-5-7-16(13)21-3/h4-10,19H,11H2,1-3H3/b14-10+
InChIKeyIIVKTZMOCBCRAR-GXDHUFHOSA-N
XLogP3.90
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 53.90
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

(2E)-1-(2-methoxyphenyl)-2-(3,3,7-trimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone
CID 22290691
2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-(2-methoxy-4-methylthiophen-3-yl)ethanone
CID 69209588
2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-(2,5-dimethylfuran-3-yl)ethanone
CID 69213241
(2Z)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-N-(1,3-thiazol-2-yl)acetamide
CID 6521850
(3Z)-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxo-N-(1,3-thiazol-2-yl)propanamide
CID 5296655
(E)-4,4,4-trifluoro-1-(2-methoxyphenyl)but-2-en-1-one
CID 125476147
2-[(2-methoxybenzoyl)amino]-N-(1,3-thiazol-2-yl)benzamide
CID 17361063
1-(2-cycloheptyl-2-oxoethylidene)-6-methoxy-3,3-dimethyl-2,4-dihydroisoquinoline-7-carboxylic acid
CID 69214676
5-[2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]thiophene-2-carbonitrile
CID 69210000
3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-methyl-N-(2-phenylethyl)benzamide
CID 69212593
(E)-1-(2-methoxyphenyl)-3-(5-methyl-1H-imidazol-4-yl)prop-2-en-1-one
CID 14987253
(2,2-dimethylcyclopropyl)-(2-methoxyphenyl)methanone
CID 107003800

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(6,6-dimethyl-5,7-dihydrothieno[3,2-c]pyridin-4-ylidene)-1-(2-methoxyphenyl)ethanone?
The IUPAC name of (2E)-2-(6,6-dimethyl-5,7-dihydrothieno[3,2-c]pyridin-4-ylidene)-1-(2-methoxyphenyl)ethanone (CID 10308529) is (2E)-2-(6,6-dimethyl-5,7-dihydrothieno[3,2-c]pyridin-4-ylidene)-1-(2-methoxyphenyl)ethanone.
What is the SMILES notation for (2E)-2-(6,6-dimethyl-5,7-dihydrothieno[3,2-c]pyridin-4-ylidene)-1-(2-methoxyphenyl)ethanone?
The canonical SMILES for (2E)-2-(6,6-dimethyl-5,7-dihydrothieno[3,2-c]pyridin-4-ylidene)-1-(2-methoxyphenyl)ethanone is COc1ccccc1C(=O)/C=C1/NC(C)(C)Cc2sccc21.
What is the InChIKey of (2E)-2-(6,6-dimethyl-5,7-dihydrothieno[3,2-c]pyridin-4-ylidene)-1-(2-methoxyphenyl)ethanone?
The InChIKey is IIVKTZMOCBCRAR-GXDHUFHOSA-N. The full InChI is InChI=1S/C18H19NO2S/c1-18(2)11-17-12(8-9-22-17)14(19-18)10-15(20)13-6-4-5-7-16(13)21-3/h4-10,19H,11H2,1-3H3/b14-10+.
What are the key properties of (2E)-2-(6,6-dimethyl-5,7-dihydrothieno[3,2-c]pyridin-4-ylidene)-1-(2-methoxyphenyl)ethanone?
(2E)-2-(6,6-dimethyl-5,7-dihydrothieno[3,2-c]pyridin-4-ylidene)-1-(2-methoxyphenyl)ethanone has a molecular weight of 313.42 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(6,6-dimethyl-5,7-dihydrothieno[3,2-c]pyridin-4-ylidene)-1-(2-methoxyphenyl)ethanone is sourced from PubChem (CID 10308529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).