(4S,4aS,6S)-2-amino-6-tert-butyl-4-thiophen-2-yl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile

C21H22N4S — CID 51399824

IUPAC(4S,4aS,6S)-2-amino-6-tert-butyl-4-thiophen-2-yl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
SMILESCC(C)(C)[C@H]1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@@H](c3cccs3)[C@@H]2C1
InChIInChI=1S/C21H22N4S/c1-20(2,3)13-6-7-14-15(9-13)18(17-5-4-8-26-17)21(11-23,12-24)19(25)16(14)10-22/h4-5,7-8,13,15,18H,6,9,25H2,1-3H3/t13-,15+,18+/m0/s1
InChIKeyYYHDNPXQYKJEBP-JCKWVBRZSA-N
MW362.50 g/mol
LogP4.61
Rot. Bonds1

About (4S,4aS,6S)-2-amino-6-tert-butyl-4-thiophen-2-yl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile

(4S,4aS,6S)-2-amino-6-tert-butyl-4-thiophen-2-yl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile (PubChem CID 51399824) has the molecular formula C21H22N4S and a molecular weight of 362.50 g/mol. Its IUPAC name is (4S,4aS,6S)-2-amino-6-tert-butyl-4-thiophen-2-yl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile.

Molecular Properties

Compound Name(4S,4aS,6S)-2-amino-6-tert-butyl-4-thiophen-2-yl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
PubChem CID51399824
Molecular FormulaC21H22N4S
Molecular Weight362.50 g/mol
Exact Mass362.16
IUPAC Name(4S,4aS,6S)-2-amino-6-tert-butyl-4-thiophen-2-yl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
SMILESCC(C)(C)[C@H]1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@@H](c3cccs3)[C@@H]2C1
InChIInChI=1S/C21H22N4S/c1-20(2,3)13-6-7-14-15(9-13)18(17-5-4-8-26-17)21(11-23,12-24)19(25)16(14)10-22/h4-5,7-8,13,15,18H,6,9,25H2,1-3H3/t13-,15+,18+/m0/s1
InChIKeyYYHDNPXQYKJEBP-JCKWVBRZSA-N
XLogP4.61
TPSA97.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_ene_amine_A(56)', 'substructure': 'N/A'}

Analyze (4S,4aS,6S)-2-amino-6-tert-butyl-4-thiophen-2-yl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile with MolForge

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Related Compounds

(4R,4aS,6S)-2-amino-6-tert-butyl-4-(2-chlorophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 51522770
(8R,8aR)-6-amino-2-methyl-8-thiophen-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 5284728
(8S,8aR)-6-amino-2-propyl-8-thiophen-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 911906
2-acetyl-6-amino-8-thiophen-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 3156456
(4S,4aS,6S)-2-amino-6-tert-butyl-4-(3-methoxy-4-phenylmethoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 98371131
(4R,4aS)-2-amino-4,6-diphenyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 11838440
(1R,2R,7R,8aS)-3-amino-7-tert-butyl-2-phenyl-6,7,8,8a-tetrahydro-1H-naphthalene-1,2,4-tricarbonitrile
CID 51529293
(4S,4aS,6R)-2-amino-4-(4-tert-butylphenyl)-6-ethyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 92915055
(1S,2R,3S,9S)-5-amino-12-methyl-3-thiophen-2-yl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile
CID 98340993
(4R,4aS,6S)-2-amino-4-(3-iodophenyl)-6-methyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 51443660
(4S,4aS,6S)-2-amino-6-tert-butyl-4-[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 6552040
(4S,4aR,6S)-2-amino-4-(4-methoxyphenyl)-6-phenyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 92846524

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,6S)-2-amino-6-tert-butyl-4-thiophen-2-yl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The IUPAC name of (4S,4aS,6S)-2-amino-6-tert-butyl-4-thiophen-2-yl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile (CID 51399824) is (4S,4aS,6S)-2-amino-6-tert-butyl-4-thiophen-2-yl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile.
What is the SMILES notation for (4S,4aS,6S)-2-amino-6-tert-butyl-4-thiophen-2-yl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The canonical SMILES for (4S,4aS,6S)-2-amino-6-tert-butyl-4-thiophen-2-yl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile is CC(C)(C)[C@H]1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@@H](c3cccs3)[C@@H]2C1.
What is the InChIKey of (4S,4aS,6S)-2-amino-6-tert-butyl-4-thiophen-2-yl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The InChIKey is YYHDNPXQYKJEBP-JCKWVBRZSA-N. The full InChI is InChI=1S/C21H22N4S/c1-20(2,3)13-6-7-14-15(9-13)18(17-5-4-8-26-17)21(11-23,12-24)19(25)16(14)10-22/h4-5,7-8,13,15,18H,6,9,25H2,1-3H3/t13-,15+,18+/m0/s1.
What are the key properties of (4S,4aS,6S)-2-amino-6-tert-butyl-4-thiophen-2-yl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
(4S,4aS,6S)-2-amino-6-tert-butyl-4-thiophen-2-yl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile has a molecular weight of 362.50 g/mol, XLogP of 4.61, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,6S)-2-amino-6-tert-butyl-4-thiophen-2-yl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile is sourced from PubChem (CID 51399824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).