(2S,6S,7R)-5-amino-3,3-bis(ethylsulfanyl)-7-phenyl-4,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),4-diene-2,6-dicarbonitrile

C22H25N5S2 — CID 1417997

IUPAC(2S,6S,7R)-5-amino-3,3-bis(ethylsulfanyl)-7-phenyl-4,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),4-diene-2,6-dicarbonitrile
SMILESCCSC1(SCC)N=C(N)[C@]2(C#N)[C@@H](c3ccccc3)NC3=C(CCC3)[C@]12C#N
InChIInChI=1S/C22H25N5S2/c1-3-28-22(29-4-2)21(14-24)16-11-8-12-17(16)26-18(15-9-6-5-7-10-15)20(21,13-23)19(25)27-22/h5-7,9-10,18,26H,3-4,8,11-12H2,1-2H3,(H2,25,27)/t18-,20+,21+/m1/s1
InChIKeyHQVCKHDUVHSNFC-GIVPXCGWSA-N
MW423.61 g/mol
LogP4.32
Rot. Bonds5

About (2S,6S,7R)-5-amino-3,3-bis(ethylsulfanyl)-7-phenyl-4,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),4-diene-2,6-dicarbonitrile

(2S,6S,7R)-5-amino-3,3-bis(ethylsulfanyl)-7-phenyl-4,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),4-diene-2,6-dicarbonitrile (PubChem CID 1417997) has the molecular formula C22H25N5S2 and a molecular weight of 423.61 g/mol. Its IUPAC name is (2S,6S,7R)-5-amino-3,3-bis(ethylsulfanyl)-7-phenyl-4,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),4-diene-2,6-dicarbonitrile.

Molecular Properties

Compound Name(2S,6S,7R)-5-amino-3,3-bis(ethylsulfanyl)-7-phenyl-4,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),4-diene-2,6-dicarbonitrile
PubChem CID1417997
Molecular FormulaC22H25N5S2
Molecular Weight423.61 g/mol
Exact Mass423.16
IUPAC Name(2S,6S,7R)-5-amino-3,3-bis(ethylsulfanyl)-7-phenyl-4,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),4-diene-2,6-dicarbonitrile
SMILESCCSC1(SCC)N=C(N)[C@]2(C#N)[C@@H](c3ccccc3)NC3=C(CCC3)[C@]12C#N
InChIInChI=1S/C22H25N5S2/c1-3-28-22(29-4-2)21(14-24)16-11-8-12-17(16)26-18(15-9-6-5-7-10-15)20(21,13-23)19(25)27-22/h5-7,9-10,18,26H,3-4,8,11-12H2,1-2H3,(H2,25,27)/t18-,20+,21+/m1/s1
InChIKeyHQVCKHDUVHSNFC-GIVPXCGWSA-N
XLogP4.32
TPSA97.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.61
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(3aR,4R,7aR)-3-amino-1,1-bis(ethylsulfanyl)-6,7-dimethyl-4-phenyl-4,5-dihydropyrrolo[3,4-c]pyridine-3a,7a-dicarbonitrile
CID 7191005
5'-amino-7'-(4-methoxyphenyl)spiro[1,3-dioxolane-2,3'-4,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),4-diene]-2',6'-dicarbonitrile
CID 664554
(1R,5R,6S)-2-amino-4,4-bis(ethylsulfanyl)-6-(4-fluorophenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 99844236
2-amino-4,4-bis(ethylsulfanyl)-6-(4-phenylmethoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3364407
2-amino-4,4-bis(ethylsulfanyl)-6-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3359957
(3'aR,4'R,7'aR)-3'-amino-6'-methyl-4'-phenylspiro[1,3-dioxolane-2,1'-4,5-dihydropyrrolo[3,4-c]pyridine]-3'a,7'a-dicarbonitrile
CID 6545819
(3aR,4S,7aR)-3-amino-1,1-dimethoxy-6-methyl-4-phenyl-4,5-dihydropyrrolo[3,4-c]pyridine-3a,7a-dicarbonitrile
CID 1418246
(1S,5S,6R)-2-amino-6-(2,4-dichlorophenyl)-4,4-bis(ethylsulfanyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 98071805
2-amino-6-(4-phenylphenyl)-4,4-bis(propylsulfanyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3373747
1-ethylsulfanyl-3-phenylcyclobutane-1-carbonitrile
CID 65130950
2-amino-4,4-bis(ethylsulfanyl)-6-(4-octoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3363533
2-amino-4,4-bis(butylsulfanyl)-6-(3-phenoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3365144

Frequently Asked Questions

What is the IUPAC name of (2S,6S,7R)-5-amino-3,3-bis(ethylsulfanyl)-7-phenyl-4,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),4-diene-2,6-dicarbonitrile?
The IUPAC name of (2S,6S,7R)-5-amino-3,3-bis(ethylsulfanyl)-7-phenyl-4,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),4-diene-2,6-dicarbonitrile (CID 1417997) is (2S,6S,7R)-5-amino-3,3-bis(ethylsulfanyl)-7-phenyl-4,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),4-diene-2,6-dicarbonitrile.
What is the SMILES notation for (2S,6S,7R)-5-amino-3,3-bis(ethylsulfanyl)-7-phenyl-4,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),4-diene-2,6-dicarbonitrile?
The canonical SMILES for (2S,6S,7R)-5-amino-3,3-bis(ethylsulfanyl)-7-phenyl-4,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),4-diene-2,6-dicarbonitrile is CCSC1(SCC)N=C(N)[C@]2(C#N)[C@@H](c3ccccc3)NC3=C(CCC3)[C@]12C#N.
What is the InChIKey of (2S,6S,7R)-5-amino-3,3-bis(ethylsulfanyl)-7-phenyl-4,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),4-diene-2,6-dicarbonitrile?
The InChIKey is HQVCKHDUVHSNFC-GIVPXCGWSA-N. The full InChI is InChI=1S/C22H25N5S2/c1-3-28-22(29-4-2)21(14-24)16-11-8-12-17(16)26-18(15-9-6-5-7-10-15)20(21,13-23)19(25)27-22/h5-7,9-10,18,26H,3-4,8,11-12H2,1-2H3,(H2,25,27)/t18-,20+,21+/m1/s1.
What are the key properties of (2S,6S,7R)-5-amino-3,3-bis(ethylsulfanyl)-7-phenyl-4,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),4-diene-2,6-dicarbonitrile?
(2S,6S,7R)-5-amino-3,3-bis(ethylsulfanyl)-7-phenyl-4,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),4-diene-2,6-dicarbonitrile has a molecular weight of 423.61 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S,7R)-5-amino-3,3-bis(ethylsulfanyl)-7-phenyl-4,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),4-diene-2,6-dicarbonitrile is sourced from PubChem (CID 1417997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).