(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-sulfanylidene-1H-pyridin-3-yl)methanone

C19H22N2O3S — CID 18271747

IUPAC(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-sulfanylidene-1H-pyridin-3-yl)methanone
SMILESCCOc1cc2c(cc1OCC)CN(C(=O)c1ccc[nH]c1=S)CC2
InChIInChI=1S/C19H22N2O3S/c1-3-23-16-10-13-7-9-21(12-14(13)11-17(16)24-4-2)19(22)15-6-5-8-20-18(15)25/h5-6,8,10-11H,3-4,7,9,12H2,1-2H3,(H,20,25)
InChIKeyPGEFMCCSQFBNEZ-UHFFFAOYSA-N
MW358.46 g/mol
LogP3.74
Rot. Bonds5

About (6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-sulfanylidene-1H-pyridin-3-yl)methanone

(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-sulfanylidene-1H-pyridin-3-yl)methanone (PubChem CID 18271747) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is (6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-sulfanylidene-1H-pyridin-3-yl)methanone.

Molecular Properties

Compound Name(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-sulfanylidene-1H-pyridin-3-yl)methanone
PubChem CID18271747
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Name(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-sulfanylidene-1H-pyridin-3-yl)methanone
SMILESCCOc1cc2c(cc1OCC)CN(C(=O)c1ccc[nH]c1=S)CC2
InChIInChI=1S/C19H22N2O3S/c1-3-23-16-10-13-7-9-21(12-14(13)11-17(16)24-4-2)19(22)15-6-5-8-20-18(15)25/h5-6,8,10-11H,3-4,7,9,12H2,1-2H3,(H,20,25)
InChIKeyPGEFMCCSQFBNEZ-UHFFFAOYSA-N
XLogP3.74
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methoxyphenyl)methanone
CID 18118711
(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-nitrophenyl)methanone
CID 24516012
1-[5-(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 8531625
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(3-ethoxy-4-methoxyphenyl)methanone
CID 38409242
2-(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyridine-4-carboxylic acid
CID 122055916
7-(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methyl-2-sulfanylidene-1H-quinazolin-4-one
CID 24550582
1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(methylamino)ethanone;hydrochloride
CID 119693099
(2-phenyl-5,7-dihydro-4H-furo[2,3-c]pyridin-6-yl)-(2-sulfanylidene-1H-pyridin-3-yl)methanone
CID 91643821
(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(piperidin-1-ylmethyl)phenyl]methanone
CID 24550579
(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(6-methoxy-3-pyridinyl)methanone
CID 41310564
(2-sulfanylidene-1H-pyridin-3-yl)-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 43046682
(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(5-phenylpyrazolidin-3-yl)methanone
CID 78640436

Frequently Asked Questions

What is the IUPAC name of (6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-sulfanylidene-1H-pyridin-3-yl)methanone?
The IUPAC name of (6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-sulfanylidene-1H-pyridin-3-yl)methanone (CID 18271747) is (6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-sulfanylidene-1H-pyridin-3-yl)methanone.
What is the SMILES notation for (6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-sulfanylidene-1H-pyridin-3-yl)methanone?
The canonical SMILES for (6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-sulfanylidene-1H-pyridin-3-yl)methanone is CCOc1cc2c(cc1OCC)CN(C(=O)c1ccc[nH]c1=S)CC2.
What is the InChIKey of (6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-sulfanylidene-1H-pyridin-3-yl)methanone?
The InChIKey is PGEFMCCSQFBNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-3-23-16-10-13-7-9-21(12-14(13)11-17(16)24-4-2)19(22)15-6-5-8-20-18(15)25/h5-6,8,10-11H,3-4,7,9,12H2,1-2H3,(H,20,25).
What are the key properties of (6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-sulfanylidene-1H-pyridin-3-yl)methanone?
(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-sulfanylidene-1H-pyridin-3-yl)methanone has a molecular weight of 358.46 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-sulfanylidene-1H-pyridin-3-yl)methanone is sourced from PubChem (CID 18271747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).