(3S)-2'-amino-1'-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile

C23H22N6O2S2 — CID 42583732

IUPAC(3S)-2'-amino-1'-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile
SMILESCCSc1nnc(N2C(N)=C(C#N)[C@]3(C(=O)Nc4ccccc43)C3=C2CC(C)(C)CC3=O)s1
InChIInChI=1S/C23H22N6O2S2/c1-4-32-21-28-27-20(33-21)29-15-9-22(2,3)10-16(30)17(15)23(13(11-24)18(29)25)12-7-5-6-8-14(12)26-19(23)31/h5-8H,4,9-10,25H2,1-3H3,(H,26,31)/t23-/m0/s1
InChIKeyXTKJNOLHVFJCNN-QHCPKHFHSA-N
MW478.60 g/mol
LogP3.70
Rot. Bonds3

About (3S)-2'-amino-1'-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile

(3S)-2'-amino-1'-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile (PubChem CID 42583732) has the molecular formula C23H22N6O2S2 and a molecular weight of 478.60 g/mol. Its IUPAC name is (3S)-2'-amino-1'-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile.

Molecular Properties

Compound Name(3S)-2'-amino-1'-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile
PubChem CID42583732
Molecular FormulaC23H22N6O2S2
Molecular Weight478.60 g/mol
Exact Mass478.12
IUPAC Name(3S)-2'-amino-1'-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile
SMILESCCSc1nnc(N2C(N)=C(C#N)[C@]3(C(=O)Nc4ccccc43)C3=C2CC(C)(C)CC3=O)s1
InChIInChI=1S/C23H22N6O2S2/c1-4-32-21-28-27-20(33-21)29-15-9-22(2,3)10-16(30)17(15)23(13(11-24)18(29)25)12-7-5-6-8-14(12)26-19(23)31/h5-8H,4,9-10,25H2,1-3H3,(H,26,31)/t23-/m0/s1
InChIKeyXTKJNOLHVFJCNN-QHCPKHFHSA-N
XLogP3.70
TPSA125.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.60
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3S)-2'-amino-1'-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile with MolForge

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Related Compounds

2'-amino-5-fluoro-7',7'-dimethyl-2,5'-dioxo-1'-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)spiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile
CID 4920308
2'-amino-5,7',7'-trimethyl-1'-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile
CID 4920216
(3R)-2'-amino-7',7'-dimethyl-2,5'-dioxo-1'-phenylspiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile
CID 7426343
(3S)-2'-amino-5,7',7'-trimethyl-2,5'-dioxo-1'-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)spiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile
CID 25300870
(4R)-2-amino-1',7,7-trimethyl-2',5-dioxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)spiro[6,8-dihydroquinoline-4,3'-indole]-3-carbonitrile
CID 42578367
2-amino-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 21232366
(3R)-2'-amino-2,5'-dioxo-1'-phenylspiro[1H-indole-3,4'-7,8-dihydro-6H-quinoline]-3'-carbonitrile
CID 7305118
2'-amino-1'-(4-bromo-2-methylphenyl)-5-chloro-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile
CID 23832833
2-amino-4-(4-ethylphenyl)-7,7-dimethyl-5-oxo-1-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 23913844
2-amino-1'-benzyl-7,7-dimethyl-2',5-dioxo-1-phenylspiro[6,8-dihydroquinoline-4,3'-indole]-3-carbonitrile
CID 132580145
2'-amino-6-chloro-1'-(2-chlorophenyl)-7,7',7'-trimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile
CID 23745794
(3R)-1'-(3-chloro-2-methylphenyl)-7',7'-dimethyl-2,5'-dioxo-2'-pyrrol-1-ylspiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile
CID 42556733

Frequently Asked Questions

What is the IUPAC name of (3S)-2'-amino-1'-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile?
The IUPAC name of (3S)-2'-amino-1'-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile (CID 42583732) is (3S)-2'-amino-1'-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile.
What is the SMILES notation for (3S)-2'-amino-1'-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile?
The canonical SMILES for (3S)-2'-amino-1'-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile is CCSc1nnc(N2C(N)=C(C#N)[C@]3(C(=O)Nc4ccccc43)C3=C2CC(C)(C)CC3=O)s1.
What is the InChIKey of (3S)-2'-amino-1'-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile?
The InChIKey is XTKJNOLHVFJCNN-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H22N6O2S2/c1-4-32-21-28-27-20(33-21)29-15-9-22(2,3)10-16(30)17(15)23(13(11-24)18(29)25)12-7-5-6-8-14(12)26-19(23)31/h5-8H,4,9-10,25H2,1-3H3,(H,26,31)/t23-/m0/s1.
What are the key properties of (3S)-2'-amino-1'-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile?
(3S)-2'-amino-1'-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile has a molecular weight of 478.60 g/mol, XLogP of 3.70, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2'-amino-1'-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile is sourced from PubChem (CID 42583732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).