3-ethylsulfanyl-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile

C16H21N3OS — CID 657960

IUPAC3-ethylsulfanyl-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESCCSc1nc(N2CCOCC2)c2c(c1C#N)CCCC2
InChIInChI=1S/C16H21N3OS/c1-2-21-16-14(11-17)12-5-3-4-6-13(12)15(18-16)19-7-9-20-10-8-19/h2-10H2,1H3
InChIKeyLBUHCSVNJBTURK-UHFFFAOYSA-N
MW303.43 g/mol
LogP2.78
Rot. Bonds3

About 3-ethylsulfanyl-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile

3-ethylsulfanyl-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (PubChem CID 657960) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 3-ethylsulfanyl-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.

Molecular Properties

Compound Name3-ethylsulfanyl-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
PubChem CID657960
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name3-ethylsulfanyl-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESCCSc1nc(N2CCOCC2)c2c(c1C#N)CCCC2
InChIInChI=1S/C16H21N3OS/c1-2-21-16-14(11-17)12-5-3-4-6-13(12)15(18-16)19-7-9-20-10-8-19/h2-10H2,1H3
InChIKeyLBUHCSVNJBTURK-UHFFFAOYSA-N
XLogP2.78
TPSA49.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

(4-Cyano-1-morpholin-4-yl-5,6,7,8-tetrahydro-isoquinolin-3-ylsulfanyl)-acetic acid
CID 3744304
1H-Thiopyrano[3,4-c]pyridine-5-carbonitrile, 3,4-dihydro-6-isopropylthio-8-morpholino-3,3-dimethyl-
CID 629376
1H-Thiopyrano[3,4-c]pyridine-5-carbonitrile, 6-isobutylsulfanyl-3,3-dimethyl-8-morpholin-4-yl-3,4-dihydro-
CID 633186
1-Ethyl-3-morpholin-4-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CID 658975
1-Isopropyl-3-(4-morpholinyl)-5,6,7,8-tetrahydro-4-isoquinolinecarbonitrile
CID 807848
6,6,7-Trimethyl-1-(4-morpholinyl)-3-(phenylmethylthio)-5,8-dihydro-2,7-naphthyridine-4-carbonitrile
CID 658010
3,3-dimethyl-8-(morpholin-4-yl)-6-(pentylsulfanyl)-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile
CID 658089
Ethyl 2-[(4-cyano-6,6,7-trimethyl-1-morpholin-4-yl-5,8-dihydro-2,7-naphthyridin-3-yl)sulfanyl]acetate
CID 658586
6-[(2-cyanoethyl)sulfanyl]-3,3-dimethyl-8-(morpholin-4-yl)-3,4-dihydro-1H-thiopyrano[3,4-c]pyridine-5-carbonitrile
CID 658817
2-{[4-Cyano-1-(piperidin-1-yl)-5,6,7,8-tetrahydroisoquinolin-3-yl]sulfanyl}propanoic acid
CID 659655
3-Ethylsulfanyl-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CID 708947
3,3-Dimethyl-8-morpholin-4-yl-6-propylsulfanyl-3,4-dihydro-1H-thiopyrano[3,4-c]pyridine-5-carbonitrile
CID 3800837

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The IUPAC name of 3-ethylsulfanyl-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (CID 657960) is 3-ethylsulfanyl-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.
What is the SMILES notation for 3-ethylsulfanyl-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The canonical SMILES for 3-ethylsulfanyl-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is CCSc1nc(N2CCOCC2)c2c(c1C#N)CCCC2.
What is the InChIKey of 3-ethylsulfanyl-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The InChIKey is LBUHCSVNJBTURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-2-21-16-14(11-17)12-5-3-4-6-13(12)15(18-16)19-7-9-20-10-8-19/h2-10H2,1H3.
What are the key properties of 3-ethylsulfanyl-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
3-ethylsulfanyl-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile has a molecular weight of 303.43 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is sourced from PubChem (CID 657960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).