(10S)-12-amino-10-(4-chlorophenyl)-4-(ethylamino)-8-oxo-13-oxa-3-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-5,11-dicarbonitrile

C20H14ClN5O2S — CID 26415370

IUPAC(10S)-12-amino-10-(4-chlorophenyl)-4-(ethylamino)-8-oxo-13-oxa-3-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-5,11-dicarbonitrile
SMILESCCNc1sc2c3c(c(=O)[nH]c2c1C#N)[C@@H](c1ccc(Cl)cc1)C(C#N)=C(N)O3
InChIInChI=1S/C20H14ClN5O2S/c1-2-25-20-12(8-23)15-17(29-20)16-14(19(27)26-15)13(11(7-22)18(24)28-16)9-3-5-10(21)6-4-9/h3-6,13,25H,2,24H2,1H3,(H,26,27)/t13-/m0/s1
InChIKeyAZYICYHOWNHNLP-ZDUSSCGKSA-N
MW423.89 g/mol
LogP3.76
Rot. Bonds3

About (10S)-12-amino-10-(4-chlorophenyl)-4-(ethylamino)-8-oxo-13-oxa-3-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-5,11-dicarbonitrile

(10S)-12-amino-10-(4-chlorophenyl)-4-(ethylamino)-8-oxo-13-oxa-3-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-5,11-dicarbonitrile (PubChem CID 26415370) has the molecular formula C20H14ClN5O2S and a molecular weight of 423.89 g/mol. Its IUPAC name is (10S)-12-amino-10-(4-chlorophenyl)-4-(ethylamino)-8-oxo-13-oxa-3-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-5,11-dicarbonitrile.

Molecular Properties

Compound Name(10S)-12-amino-10-(4-chlorophenyl)-4-(ethylamino)-8-oxo-13-oxa-3-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-5,11-dicarbonitrile
PubChem CID26415370
Molecular FormulaC20H14ClN5O2S
Molecular Weight423.89 g/mol
Exact Mass423.06
IUPAC Name(10S)-12-amino-10-(4-chlorophenyl)-4-(ethylamino)-8-oxo-13-oxa-3-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-5,11-dicarbonitrile
SMILESCCNc1sc2c3c(c(=O)[nH]c2c1C#N)[C@@H](c1ccc(Cl)cc1)C(C#N)=C(N)O3
InChIInChI=1S/C20H14ClN5O2S/c1-2-25-20-12(8-23)15-17(29-20)16-14(19(27)26-15)13(11(7-22)18(24)28-16)9-3-5-10(21)6-4-9/h3-6,13,25H,2,24H2,1H3,(H,26,27)/t13-/m0/s1
InChIKeyAZYICYHOWNHNLP-ZDUSSCGKSA-N
XLogP3.76
TPSA127.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.89
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (10S)-12-amino-10-(4-chlorophenyl)-4-(ethylamino)-8-oxo-13-oxa-3-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-5,11-dicarbonitrile with MolForge

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Related Compounds

12-amino-4-(ethylamino)-8-oxo-10-pyridin-3-yl-13-oxa-3-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-5,11-dicarbonitrile
CID 16766844
(10R)-12-amino-4-(methylamino)-8-oxo-10-pyridin-3-yl-13-oxa-3-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-5,11-dicarbonitrile
CID 26415192
2-amino-4-(4-chlorophenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile
CID 3898306
(10S)-12-amino-4-(ethylamino)-8-oxo-10-thiophen-2-yl-13-oxa-3-thia-5,7-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-11-carbonitrile
CID 7119209
12-amino-4-(ethylamino)-8-oxo-10-thiophen-2-yl-13-oxa-3-thia-5,7-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-11-carbonitrile
CID 5018143
(4S)-2-amino-4-(4-chlorophenyl)-7-methyl-5-oxo-4,6-dihydropyrano[3,2-c]pyridine-3-carbonitrile
CID 6560114
(5R)-7-amino-5-(4-chlorophenyl)-2-methyl-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 756119
(10S)-12-amino-4-anilino-10-(4-bromophenyl)-8-oxo-13-oxa-3-thia-5,7-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-11-carbonitrile
CID 1005756
tetrakis(12-amino-4-(methylamino)-8-oxo-10-phenyl-13-oxa-3-thia-5,7-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-11-carbonitrile);N,N-dimethylformamide
CID 163331275
4-amino-6-[4-(dimethylamino)phenyl]-8-oxo-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),4,11,13,15,17-heptaene-5-carbonitrile
CID 155515683
4-amino-6-(4-nitrophenyl)-8-oxo-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),4,11,13,15,17-heptaene-5-carbonitrile
CID 155519319
2-amino-4-(3-chlorophenyl)-5-oxo-7-propyl-4,6-dihydropyrano[3,2-c]pyridine-3-carbonitrile
CID 23475347

Frequently Asked Questions

What is the IUPAC name of (10S)-12-amino-10-(4-chlorophenyl)-4-(ethylamino)-8-oxo-13-oxa-3-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-5,11-dicarbonitrile?
The IUPAC name of (10S)-12-amino-10-(4-chlorophenyl)-4-(ethylamino)-8-oxo-13-oxa-3-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-5,11-dicarbonitrile (CID 26415370) is (10S)-12-amino-10-(4-chlorophenyl)-4-(ethylamino)-8-oxo-13-oxa-3-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-5,11-dicarbonitrile.
What is the SMILES notation for (10S)-12-amino-10-(4-chlorophenyl)-4-(ethylamino)-8-oxo-13-oxa-3-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-5,11-dicarbonitrile?
The canonical SMILES for (10S)-12-amino-10-(4-chlorophenyl)-4-(ethylamino)-8-oxo-13-oxa-3-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-5,11-dicarbonitrile is CCNc1sc2c3c(c(=O)[nH]c2c1C#N)[C@@H](c1ccc(Cl)cc1)C(C#N)=C(N)O3.
What is the InChIKey of (10S)-12-amino-10-(4-chlorophenyl)-4-(ethylamino)-8-oxo-13-oxa-3-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-5,11-dicarbonitrile?
The InChIKey is AZYICYHOWNHNLP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H14ClN5O2S/c1-2-25-20-12(8-23)15-17(29-20)16-14(19(27)26-15)13(11(7-22)18(24)28-16)9-3-5-10(21)6-4-9/h3-6,13,25H,2,24H2,1H3,(H,26,27)/t13-/m0/s1.
What are the key properties of (10S)-12-amino-10-(4-chlorophenyl)-4-(ethylamino)-8-oxo-13-oxa-3-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-5,11-dicarbonitrile?
(10S)-12-amino-10-(4-chlorophenyl)-4-(ethylamino)-8-oxo-13-oxa-3-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-5,11-dicarbonitrile has a molecular weight of 423.89 g/mol, XLogP of 3.76, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-12-amino-10-(4-chlorophenyl)-4-(ethylamino)-8-oxo-13-oxa-3-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-5,11-dicarbonitrile is sourced from PubChem (CID 26415370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).