8-chloro-4-[(3-methylsulfanyloxy-1-phenylpropyl)amino]-6-nitroquinoline-3-carbonitrile

C20H17ClN4O3S — CID 145229893

IUPAC8-chloro-4-[(3-methylsulfanyloxy-1-phenylpropyl)amino]-6-nitroquinoline-3-carbonitrile
SMILESCSOCCC(Nc1c(C#N)cnc2c(Cl)cc([N+](=O)[O-])cc12)c1ccccc1
InChIInChI=1S/C20H17ClN4O3S/c1-29-28-8-7-18(13-5-3-2-4-6-13)24-19-14(11-22)12-23-20-16(19)9-15(25(26)27)10-17(20)21/h2-6,9-10,12,18H,7-8H2,1H3,(H,23,24)
InChIKeyDDJVTUWSIRZKOX-UHFFFAOYSA-N
MW428.90 g/mol
LogP5.51
Rot. Bonds8

About 8-chloro-4-[(3-methylsulfanyloxy-1-phenylpropyl)amino]-6-nitroquinoline-3-carbonitrile

8-chloro-4-[(3-methylsulfanyloxy-1-phenylpropyl)amino]-6-nitroquinoline-3-carbonitrile (PubChem CID 145229893) has the molecular formula C20H17ClN4O3S and a molecular weight of 428.90 g/mol. Its IUPAC name is 8-chloro-4-[(3-methylsulfanyloxy-1-phenylpropyl)amino]-6-nitroquinoline-3-carbonitrile.

Molecular Properties

Compound Name8-chloro-4-[(3-methylsulfanyloxy-1-phenylpropyl)amino]-6-nitroquinoline-3-carbonitrile
PubChem CID145229893
Molecular FormulaC20H17ClN4O3S
Molecular Weight428.90 g/mol
Exact Mass428.07
IUPAC Name8-chloro-4-[(3-methylsulfanyloxy-1-phenylpropyl)amino]-6-nitroquinoline-3-carbonitrile
SMILESCSOCCC(Nc1c(C#N)cnc2c(Cl)cc([N+](=O)[O-])cc12)c1ccccc1
InChIInChI=1S/C20H17ClN4O3S/c1-29-28-8-7-18(13-5-3-2-4-6-13)24-19-14(11-22)12-23-20-16(19)9-15(25(26)27)10-17(20)21/h2-6,9-10,12,18H,7-8H2,1H3,(H,23,24)
InChIKeyDDJVTUWSIRZKOX-UHFFFAOYSA-N
XLogP5.51
TPSA101.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.90
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-amino-8-chloro-4-[(3-fluoro-1-phenylpropyl)amino]quinoline-3-carbonitrile
CID 145229955
6-chloro-4-[[(1R)-1-phenylpropyl]amino]-8-[[phenyl(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile
CID 155314288
8-chloro-4-[[(1R)-2-hydroxy-1-phenylethyl]amino]-6-[[1H-pyrrol-3-yl(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile
CID 166646266
8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2-methyl-3-pyridinyl)methyl]amino]-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile
CID 157249206
8-chloro-6-[[(S)-(2-chloro-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile
CID 157249204
8-chloro-6-[[(Z,3R)-4-methylidene-7-methyliminohept-5-en-1-yn-3-yl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile
CID 146559091
8-chloro-4-[[(1R)-2-hydroxy-2-methyl-1-phenylpropyl]amino]-6-[[pyridin-3-yl(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile
CID 134196405
8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile
CID 158784343
8-chloro-4-[(4-cyano-1-phenylbutyl)amino]-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]quinoline-3-carbonitrile
CID 140819449
8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[(1S)-2-methylsulfonyl-1-phenylethyl]amino]quinoline-3-carbonitrile
CID 140819257
6-[[(1-tert-butyltriazol-4-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-8-chloro-4-(1-phenylpropylamino)quinoline-3-carbonitrile
CID 134197239
8-chloro-4-[[(1R)-3-hydroxy-1-phenylpropyl]amino]-6-[[(S)-[1-(oxetan-3-yl)triazol-4-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile
CID 134196691

Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-[(3-methylsulfanyloxy-1-phenylpropyl)amino]-6-nitroquinoline-3-carbonitrile?
The IUPAC name of 8-chloro-4-[(3-methylsulfanyloxy-1-phenylpropyl)amino]-6-nitroquinoline-3-carbonitrile (CID 145229893) is 8-chloro-4-[(3-methylsulfanyloxy-1-phenylpropyl)amino]-6-nitroquinoline-3-carbonitrile.
What is the SMILES notation for 8-chloro-4-[(3-methylsulfanyloxy-1-phenylpropyl)amino]-6-nitroquinoline-3-carbonitrile?
The canonical SMILES for 8-chloro-4-[(3-methylsulfanyloxy-1-phenylpropyl)amino]-6-nitroquinoline-3-carbonitrile is CSOCCC(Nc1c(C#N)cnc2c(Cl)cc([N+](=O)[O-])cc12)c1ccccc1.
What is the InChIKey of 8-chloro-4-[(3-methylsulfanyloxy-1-phenylpropyl)amino]-6-nitroquinoline-3-carbonitrile?
The InChIKey is DDJVTUWSIRZKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O3S/c1-29-28-8-7-18(13-5-3-2-4-6-13)24-19-14(11-22)12-23-20-16(19)9-15(25(26)27)10-17(20)21/h2-6,9-10,12,18H,7-8H2,1H3,(H,23,24).
What are the key properties of 8-chloro-4-[(3-methylsulfanyloxy-1-phenylpropyl)amino]-6-nitroquinoline-3-carbonitrile?
8-chloro-4-[(3-methylsulfanyloxy-1-phenylpropyl)amino]-6-nitroquinoline-3-carbonitrile has a molecular weight of 428.90 g/mol, XLogP of 5.51, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-[(3-methylsulfanyloxy-1-phenylpropyl)amino]-6-nitroquinoline-3-carbonitrile is sourced from PubChem (CID 145229893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).