ethyl 2-[(4-cyano-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]propanoate

C19H25N3O3S — CID 3971384

IUPACethyl 2-[(4-cyano-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]propanoate
SMILESCCOC(=O)C(C)Sc1nc(N2CCOCC2)c2c(c1C#N)CCCC2
InChIInChI=1S/C19H25N3O3S/c1-3-25-19(23)13(2)26-18-16(12-20)14-6-4-5-7-15(14)17(21-18)22-8-10-24-11-9-22/h13H,3-11H2,1-2H3
InChIKeyDGMWVZTZXGCUTM-UHFFFAOYSA-N
MW375.49 g/mol
LogP2.71
Rot. Bonds5

About ethyl 2-[(4-cyano-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]propanoate

ethyl 2-[(4-cyano-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]propanoate (PubChem CID 3971384) has the molecular formula C19H25N3O3S and a molecular weight of 375.49 g/mol. Its IUPAC name is ethyl 2-[(4-cyano-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl 2-[(4-cyano-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]propanoate
PubChem CID3971384
Molecular FormulaC19H25N3O3S
Molecular Weight375.49 g/mol
Exact Mass375.16
IUPAC Nameethyl 2-[(4-cyano-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]propanoate
SMILESCCOC(=O)C(C)Sc1nc(N2CCOCC2)c2c(c1C#N)CCCC2
InChIInChI=1S/C19H25N3O3S/c1-3-25-19(23)13(2)26-18-16(12-20)14-6-4-5-7-15(14)17(21-18)22-8-10-24-11-9-22/h13H,3-11H2,1-2H3
InChIKeyDGMWVZTZXGCUTM-UHFFFAOYSA-N
XLogP2.71
TPSA75.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[(4-cyano-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]propanoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (2R)-2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]propanoate
CID 1205092
3-ethylsulfanyl-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CID 708947
2-[(4-cyano-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)oxy]-4-phenylbutanamide
CID 134818069
ethyl 4-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]-3-oxobutanoate
CID 3156237
ethyl (2R)-2-[(4,4-dimethyl-8-morpholin-4-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]propanoate
CID 1244912
2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide
CID 43024330
(2S)-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide
CID 7491528
1-propyl-3-pyrrolidin-1-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CID 658267
ethyl 4-cyano-2-methylsulfanyl-6-(1,4-oxazepan-4-yl)pyrimidine-5-carboxylate
CID 171650617
ethyl (2S)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]propanoate
CID 52511353
methyl (2S)-2-[(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]butanoate
CID 1419874
7-cyclohexyl-1,3-dimorpholin-4-yl-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile
CID 3771706

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-cyano-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]propanoate?
The IUPAC name of ethyl 2-[(4-cyano-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]propanoate (CID 3971384) is ethyl 2-[(4-cyano-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]propanoate.
What is the SMILES notation for ethyl 2-[(4-cyano-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]propanoate?
The canonical SMILES for ethyl 2-[(4-cyano-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]propanoate is CCOC(=O)C(C)Sc1nc(N2CCOCC2)c2c(c1C#N)CCCC2.
What is the InChIKey of ethyl 2-[(4-cyano-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]propanoate?
The InChIKey is DGMWVZTZXGCUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3S/c1-3-25-19(23)13(2)26-18-16(12-20)14-6-4-5-7-15(14)17(21-18)22-8-10-24-11-9-22/h13H,3-11H2,1-2H3.
What are the key properties of ethyl 2-[(4-cyano-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]propanoate?
ethyl 2-[(4-cyano-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]propanoate has a molecular weight of 375.49 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-cyano-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]propanoate is sourced from PubChem (CID 3971384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).