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

C17H14ClN3O3S — CID 7090963

IUPAC5-chloro-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-nitrobenzamide
SMILESC[C@@H]1CCc2sc(NC(=O)c3cc(Cl)ccc3[N+](=O)[O-])c(C#N)c2C1
InChIInChI=1S/C17H14ClN3O3S/c1-9-2-5-15-11(6-9)13(8-19)17(25-15)20-16(22)12-7-10(18)3-4-14(12)21(23)24/h3-4,7,9H,2,5-6H2,1H3,(H,20,22)/t9-/m1/s1
InChIKeyPEYCYNNPYGPVFD-SECBINFHSA-N
MW375.84 g/mol
LogP4.56
Rot. Bonds3

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

5-chloro-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-nitrobenzamide (PubChem CID 7090963) has the molecular formula C17H14ClN3O3S and a molecular weight of 375.84 g/mol. Its IUPAC name is 5-chloro-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-nitrobenzamide.

Molecular Properties

Compound Name5-chloro-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-nitrobenzamide
PubChem CID7090963
Molecular FormulaC17H14ClN3O3S
Molecular Weight375.84 g/mol
Exact Mass375.04
IUPAC Name5-chloro-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-nitrobenzamide
SMILESC[C@@H]1CCc2sc(NC(=O)c3cc(Cl)ccc3[N+](=O)[O-])c(C#N)c2C1
InChIInChI=1S/C17H14ClN3O3S/c1-9-2-5-15-11(6-9)13(8-19)17(25-15)20-16(22)12-7-10(18)3-4-14(12)21(23)24/h3-4,7,9H,2,5-6H2,1H3,(H,20,22)/t9-/m1/s1
InChIKeyPEYCYNNPYGPVFD-SECBINFHSA-N
XLogP4.56
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.84
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

2-chloro-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
CID 7090544
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methyl-3-nitrobenzamide
CID 1083358
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,5-dinitrobenzamide
CID 3490326
5-chloro-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-nitrobenzamide
CID 2325211
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methoxy-3-nitrobenzamide
CID 2948123
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-ethoxy-3-nitrobenzamide
CID 40633818
N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylbenzamide
CID 7090529
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-nitro-1H-pyrazole-5-carboxamide
CID 40612329
2-[(5-chloro-2-nitrobenzoyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4090676
2-(4-chlorophenoxy)-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 6991880
4-chloro-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-nitrobenzamide
CID 3624900
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(2-nitrophenyl)furan-2-carboxamide
CID 2979185

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-nitrobenzamide?
The IUPAC name of 5-chloro-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-nitrobenzamide (CID 7090963) is 5-chloro-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-nitrobenzamide.
What is the SMILES notation for 5-chloro-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-nitrobenzamide?
The canonical SMILES for 5-chloro-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-nitrobenzamide is C[C@@H]1CCc2sc(NC(=O)c3cc(Cl)ccc3[N+](=O)[O-])c(C#N)c2C1.
What is the InChIKey of 5-chloro-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-nitrobenzamide?
The InChIKey is PEYCYNNPYGPVFD-SECBINFHSA-N. The full InChI is InChI=1S/C17H14ClN3O3S/c1-9-2-5-15-11(6-9)13(8-19)17(25-15)20-16(22)12-7-10(18)3-4-14(12)21(23)24/h3-4,7,9H,2,5-6H2,1H3,(H,20,22)/t9-/m1/s1.
What are the key properties of 5-chloro-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-nitrobenzamide?
5-chloro-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-nitrobenzamide has a molecular weight of 375.84 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-nitrobenzamide is sourced from PubChem (CID 7090963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).