2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C18H17N3O3S — CID 112805624

IUPAC2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCOc1ccc([N+](=O)[O-])cc1CSc1nc2c(cc1C#N)CCCC2
InChIInChI=1S/C18H17N3O3S/c1-24-17-7-6-15(21(22)23)9-14(17)11-25-18-13(10-19)8-12-4-2-3-5-16(12)20-18/h6-9H,2-5,11H2,1H3
InChIKeyXRITZXJSAPLTJI-UHFFFAOYSA-N
MW355.42 g/mol
LogP4.04
Rot. Bonds5

About 2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 112805624) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is 2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID112805624
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCOc1ccc([N+](=O)[O-])cc1CSc1nc2c(cc1C#N)CCCC2
InChIInChI=1S/C18H17N3O3S/c1-24-17-7-6-15(21(22)23)9-14(17)11-25-18-13(10-19)8-12-4-2-3-5-16(12)20-18/h6-9H,2-5,11H2,1H3
InChIKeyXRITZXJSAPLTJI-UHFFFAOYSA-N
XLogP4.04
TPSA89.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(methoxymethyl)-2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-6-methylpyridine-3-carbonitrile
CID 50874203
N-[(5-chloro-2-methoxyphenyl)methyl]-2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]acetamide
CID 112842956
2-(2-oxopropylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 2885672
4-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-2-methylquinazoline
CID 112774793
2-(4-methoxyphenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 60707160
2-[(2-methoxyphenyl)methylsulfanyl]-5-nitrobenzonitrile
CID 133311598
3-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 21233660
2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetic acid
CID 845582
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 78830929
2-[2-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 78831266
4-cyclohexyl-3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole
CID 42374491
2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N,N-diethylacetamide
CID 2885699

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 112805624) is 2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile is COc1ccc([N+](=O)[O-])cc1CSc1nc2c(cc1C#N)CCCC2.
What is the InChIKey of 2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is XRITZXJSAPLTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-24-17-7-6-15(21(22)23)9-14(17)11-25-18-13(10-19)8-12-4-2-3-5-16(12)20-18/h6-9H,2-5,11H2,1H3.
What are the key properties of 2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 355.42 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 112805624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).