4-[2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]acetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate

C21H18N4O4S — CID 53290235

IUPAC4-[2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]acetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
SMILESCOc1ccc(-[n+]2noc([O-])c2C(=O)CSc2nc3c(cc2C#N)CCCC3)cc1
InChIInChI=1S/C21H18N4O4S/c1-28-16-8-6-15(7-9-16)25-19(21(27)29-24-25)18(26)12-30-20-14(11-22)10-13-4-2-3-5-17(13)23-20/h6-10H,2-5,12H2,1H3
InChIKeyBEUWXUCKXVDTSQ-UHFFFAOYSA-N
MW422.47 g/mol
LogP2.15
Rot. Bonds6

About 4-[2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]acetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate

4-[2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]acetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate (PubChem CID 53290235) has the molecular formula C21H18N4O4S and a molecular weight of 422.47 g/mol. Its IUPAC name is 4-[2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]acetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-[2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]acetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
PubChem CID53290235
Molecular FormulaC21H18N4O4S
Molecular Weight422.47 g/mol
Exact Mass422.10
IUPAC Name4-[2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]acetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
SMILESCOc1ccc(-[n+]2noc([O-])c2C(=O)CSc2nc3c(cc2C#N)CCCC3)cc1
InChIInChI=1S/C21H18N4O4S/c1-28-16-8-6-15(7-9-16)25-19(21(27)29-24-25)18(26)12-30-20-14(11-22)10-13-4-2-3-5-17(13)23-20/h6-10H,2-5,12H2,1H3
InChIKeyBEUWXUCKXVDTSQ-UHFFFAOYSA-N
XLogP2.15
TPSA115.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]acetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate with MolForge

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Launch Full Analysis

Related Compounds

4-[2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53290263
2-[2-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 78831266
2-(2-oxopropylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 2885672
2-phenacylsulfanyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
CID 571182
3-(4-methoxyphenyl)-4-(2-pyrimidin-2-ylsulfanylacetyl)oxadiazol-3-ium-5-olate
CID 53290123
4-[2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]acetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53290157
3-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 21233660
2-[2-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-oxoethyl]sulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
CID 53290777
2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3293142
2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetic acid
CID 845582
2-(2-oxopropylsulfanyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 71670117
2-(4-methoxyphenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 60707160

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]acetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
The IUPAC name of 4-[2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]acetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate (CID 53290235) is 4-[2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]acetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-[2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]acetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
The canonical SMILES for 4-[2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]acetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate is COc1ccc(-[n+]2noc([O-])c2C(=O)CSc2nc3c(cc2C#N)CCCC3)cc1.
What is the InChIKey of 4-[2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]acetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
The InChIKey is BEUWXUCKXVDTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4S/c1-28-16-8-6-15(7-9-16)25-19(21(27)29-24-25)18(26)12-30-20-14(11-22)10-13-4-2-3-5-17(13)23-20/h6-10H,2-5,12H2,1H3.
What are the key properties of 4-[2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]acetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
4-[2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]acetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate has a molecular weight of 422.47 g/mol, XLogP of 2.15, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]acetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate is sourced from PubChem (CID 53290235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).