2-[[(4S)-3-cyano-7,7-dimethyl-4-(2-nitrophenyl)-5-oxo-4,4a,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetic acid

C20H19N3O5S — CID 7080020

IUPAC2-[[(4S)-3-cyano-7,7-dimethyl-4-(2-nitrophenyl)-5-oxo-4,4a,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetic acid
SMILESCC1(C)CC(=O)C2C(=NC(SCC(=O)O)=C(C#N)[C@@H]2c2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C20H19N3O5S/c1-20(2)7-13-18(15(24)8-20)17(11-5-3-4-6-14(11)23(27)28)12(9-21)19(22-13)29-10-16(25)26/h3-6,17-18H,7-8,10H2,1-2H3,(H,25,26)/t17-,18?/m0/s1
InChIKeyCAPCZNLHQLASOU-ZENAZSQFSA-N
MW413.46 g/mol
LogP3.69
Rot. Bonds5

About 2-[[(4S)-3-cyano-7,7-dimethyl-4-(2-nitrophenyl)-5-oxo-4,4a,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetic acid

2-[[(4S)-3-cyano-7,7-dimethyl-4-(2-nitrophenyl)-5-oxo-4,4a,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetic acid (PubChem CID 7080020) has the molecular formula C20H19N3O5S and a molecular weight of 413.46 g/mol. Its IUPAC name is 2-[[(4S)-3-cyano-7,7-dimethyl-4-(2-nitrophenyl)-5-oxo-4,4a,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[(4S)-3-cyano-7,7-dimethyl-4-(2-nitrophenyl)-5-oxo-4,4a,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetic acid
PubChem CID7080020
Molecular FormulaC20H19N3O5S
Molecular Weight413.46 g/mol
Exact Mass413.10
IUPAC Name2-[[(4S)-3-cyano-7,7-dimethyl-4-(2-nitrophenyl)-5-oxo-4,4a,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetic acid
SMILESCC1(C)CC(=O)C2C(=NC(SCC(=O)O)=C(C#N)[C@@H]2c2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C20H19N3O5S/c1-20(2)7-13-18(15(24)8-20)17(11-5-3-4-6-14(11)23(27)28)12(9-21)19(22-13)29-10-16(25)26/h3-6,17-18H,7-8,10H2,1-2H3,(H,25,26)/t17-,18?/m0/s1
InChIKeyCAPCZNLHQLASOU-ZENAZSQFSA-N
XLogP3.69
TPSA133.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Launch Full Analysis

Related Compounds

N-benzyl-2-[[(4S)-3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide
CID 6960744
(4S)-3-acetyl-6-ethynylsulfanyl-2-methyl-4-(2-nitrophenyl)-3,4-dihydropyridine-5-carbonitrile
CID 7336636
(4R,4aR)-4-ethyl-7,7-dimethyl-2-methylsulfanyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carbonitrile
CID 7988377
benzyl 2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 91121046
(4R)-2,7,7-trimethyl-4-(2-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 737063
2-phenylethyl (4R)-2,7,7-trimethyl-4-(2-nitrophenyl)-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6967719
(4R)-3-acetyl-6-benzylsulfanyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carbonitrile
CID 7458878
2-[(10R)-7,7-dimethyl-9,11-dioxo-6,8,9a,10-tetrahydroindeno[1,2-b]quinolin-10-yl]-4-nitrophenolate
CID 6968010
2-amino-7,7-dimethyl-4-[(E)-2-(2-nitrophenyl)ethenyl]-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 154574269
5-(cyclopropylcarbamoyl)-2,6-dimethyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid
CID 57190585
2-[[(4R)-3-acetyl-5-cyano-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridin-6-yl]sulfanyl]acetamide
CID 7458714
(9S)-2-ethylsulfanyl-6,6-dimethyl-9-(2-nitrophenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135554689

Frequently Asked Questions

What is the IUPAC name of 2-[[(4S)-3-cyano-7,7-dimethyl-4-(2-nitrophenyl)-5-oxo-4,4a,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[(4S)-3-cyano-7,7-dimethyl-4-(2-nitrophenyl)-5-oxo-4,4a,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetic acid (CID 7080020) is 2-[[(4S)-3-cyano-7,7-dimethyl-4-(2-nitrophenyl)-5-oxo-4,4a,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[(4S)-3-cyano-7,7-dimethyl-4-(2-nitrophenyl)-5-oxo-4,4a,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[(4S)-3-cyano-7,7-dimethyl-4-(2-nitrophenyl)-5-oxo-4,4a,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetic acid is CC1(C)CC(=O)C2C(=NC(SCC(=O)O)=C(C#N)[C@@H]2c2ccccc2[N+](=O)[O-])C1.
What is the InChIKey of 2-[[(4S)-3-cyano-7,7-dimethyl-4-(2-nitrophenyl)-5-oxo-4,4a,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetic acid?
The InChIKey is CAPCZNLHQLASOU-ZENAZSQFSA-N. The full InChI is InChI=1S/C20H19N3O5S/c1-20(2)7-13-18(15(24)8-20)17(11-5-3-4-6-14(11)23(27)28)12(9-21)19(22-13)29-10-16(25)26/h3-6,17-18H,7-8,10H2,1-2H3,(H,25,26)/t17-,18?/m0/s1.
What are the key properties of 2-[[(4S)-3-cyano-7,7-dimethyl-4-(2-nitrophenyl)-5-oxo-4,4a,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetic acid?
2-[[(4S)-3-cyano-7,7-dimethyl-4-(2-nitrophenyl)-5-oxo-4,4a,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetic acid has a molecular weight of 413.46 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4S)-3-cyano-7,7-dimethyl-4-(2-nitrophenyl)-5-oxo-4,4a,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 7080020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).