(2S)-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-nitrophenoxy)propanamide

C22H25N3O4S — CID 29091817

IUPAC(2S)-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-nitrophenoxy)propanamide
SMILESC[C@H](Oc1ccc([N+](=O)[O-])cc1)C(=O)Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2
InChIInChI=1S/C22H25N3O4S/c1-13(29-16-8-6-15(7-9-16)25(27)28)20(26)24-21-18(12-23)17-10-5-14(22(2,3)4)11-19(17)30-21/h6-9,13-14H,5,10-11H2,1-4H3,(H,24,26)/t13-,14-/m0/s1
InChIKeyYBSVIYLDKAMQIP-KBPBESRZSA-N
MW427.53 g/mol
LogP5.08
Rot. Bonds5

About (2S)-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-nitrophenoxy)propanamide

(2S)-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-nitrophenoxy)propanamide (PubChem CID 29091817) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is (2S)-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-nitrophenoxy)propanamide.

Molecular Properties

Compound Name(2S)-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-nitrophenoxy)propanamide
PubChem CID29091817
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Name(2S)-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-nitrophenoxy)propanamide
SMILESC[C@H](Oc1ccc([N+](=O)[O-])cc1)C(=O)Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2
InChIInChI=1S/C22H25N3O4S/c1-13(29-16-8-6-15(7-9-16)25(27)28)20(26)24-21-18(12-23)17-10-5-14(22(2,3)4)11-19(17)30-21/h6-9,13-14H,5,10-11H2,1-4H3,(H,24,26)/t13-,14-/m0/s1
InChIKeyYBSVIYLDKAMQIP-KBPBESRZSA-N
XLogP5.08
TPSA105.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.53
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-nitrophenoxy)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-ethylphenoxy)propanamide
CID 40636843
2-(4-tert-butylphenoxy)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
CID 3430512
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-chloro-5-nitrobenzamide
CID 5211019
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-propan-2-ylbenzamide
CID 4162413
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-chlorobenzamide
CID 3533606
4-butoxy-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide
CID 4117507
4-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate
CID 3678738
N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylbenzamide
CID 1221226
N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2,2-trichloroacetamide
CID 1028271
N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-iodobenzamide
CID 2200015
4-[1-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53292471
(1S,6S)-6-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 11880139

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-nitrophenoxy)propanamide?
The IUPAC name of (2S)-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-nitrophenoxy)propanamide (CID 29091817) is (2S)-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-nitrophenoxy)propanamide.
What is the SMILES notation for (2S)-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-nitrophenoxy)propanamide?
The canonical SMILES for (2S)-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-nitrophenoxy)propanamide is C[C@H](Oc1ccc([N+](=O)[O-])cc1)C(=O)Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2.
What is the InChIKey of (2S)-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-nitrophenoxy)propanamide?
The InChIKey is YBSVIYLDKAMQIP-KBPBESRZSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-13(29-16-8-6-15(7-9-16)25(27)28)20(26)24-21-18(12-23)17-10-5-14(22(2,3)4)11-19(17)30-21/h6-9,13-14H,5,10-11H2,1-4H3,(H,24,26)/t13-,14-/m0/s1.
What are the key properties of (2S)-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-nitrophenoxy)propanamide?
(2S)-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-nitrophenoxy)propanamide has a molecular weight of 427.53 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-nitrophenoxy)propanamide is sourced from PubChem (CID 29091817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).