N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-morpholin-4-yl-5-nitrobenzamide

C21H22N4O4S — CID 51571029

IUPACN-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-morpholin-4-yl-5-nitrobenzamide
SMILESC[C@@H]1CCc2c(sc(NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)c2C#N)C1
InChIInChI=1S/C21H22N4O4S/c1-13-2-4-15-17(12-22)21(30-19(15)10-13)23-20(26)16-11-14(25(27)28)3-5-18(16)24-6-8-29-9-7-24/h3,5,11,13H,2,4,6-10H2,1H3,(H,23,26)/t13-/m1/s1
InChIKeyIJHUBYANYIZIDY-CYBMUJFWSA-N
MW426.50 g/mol
LogP3.74
Rot. Bonds4

About N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-morpholin-4-yl-5-nitrobenzamide

N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-morpholin-4-yl-5-nitrobenzamide (PubChem CID 51571029) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-morpholin-4-yl-5-nitrobenzamide.

Molecular Properties

Compound NameN-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-morpholin-4-yl-5-nitrobenzamide
PubChem CID51571029
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC NameN-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-morpholin-4-yl-5-nitrobenzamide
SMILESC[C@@H]1CCc2c(sc(NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)c2C#N)C1
InChIInChI=1S/C21H22N4O4S/c1-13-2-4-15-17(12-22)21(30-19(15)10-13)23-20(26)16-11-14(25(27)28)3-5-18(16)24-6-8-29-9-7-24/h3,5,11,13H,2,4,6-10H2,1H3,(H,23,26)/t13-/m1/s1
InChIKeyIJHUBYANYIZIDY-CYBMUJFWSA-N
XLogP3.74
TPSA108.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-morpholin-4-yl-5-nitrobenzamide
CID 51571030
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-morpholin-4-yl-3-nitrobenzamide
CID 2984376
N-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 51622520
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,5-dinitrobenzamide
CID 3490326
methyl 4-cyano-3-methyl-5-[(2-morpholin-4-yl-5-nitrobenzoyl)amino]thiophene-2-carboxylate
CID 3993179
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methyl-3-nitrobenzamide
CID 1083358
(E)-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 7092285
2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoic acid
CID 856250
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-chloro-5-nitrobenzamide
CID 5211019
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3-nitroanilino)acetamide
CID 37473521
2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoate
CID 6951830
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methoxy-3-nitrobenzamide
CID 2948123

Frequently Asked Questions

What is the IUPAC name of N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-morpholin-4-yl-5-nitrobenzamide?
The IUPAC name of N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-morpholin-4-yl-5-nitrobenzamide (CID 51571029) is N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-morpholin-4-yl-5-nitrobenzamide.
What is the SMILES notation for N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-morpholin-4-yl-5-nitrobenzamide?
The canonical SMILES for N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-morpholin-4-yl-5-nitrobenzamide is C[C@@H]1CCc2c(sc(NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)c2C#N)C1.
What is the InChIKey of N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-morpholin-4-yl-5-nitrobenzamide?
The InChIKey is IJHUBYANYIZIDY-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-13-2-4-15-17(12-22)21(30-19(15)10-13)23-20(26)16-11-14(25(27)28)3-5-18(16)24-6-8-29-9-7-24/h3,5,11,13H,2,4,6-10H2,1H3,(H,23,26)/t13-/m1/s1.
What are the key properties of N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-morpholin-4-yl-5-nitrobenzamide?
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-morpholin-4-yl-5-nitrobenzamide has a molecular weight of 426.50 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-morpholin-4-yl-5-nitrobenzamide is sourced from PubChem (CID 51571029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).