N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methyl-2-nitrophenoxy)acetamide

C18H17N3O4S — CID 8560409

IUPACN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methyl-2-nitrophenoxy)acetamide
SMILESCc1ccc(OCC(=O)Nc2sc3c(c2C#N)CCCC3)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17N3O4S/c1-11-6-7-15(14(8-11)21(23)24)25-10-17(22)20-18-13(9-19)12-4-2-3-5-16(12)26-18/h6-8H,2-5,10H2,1H3,(H,20,22)
InChIKeyMQOKLUCVFWCYOX-UHFFFAOYSA-N
MW371.42 g/mol
LogP3.73
Rot. Bonds5

About N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methyl-2-nitrophenoxy)acetamide

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methyl-2-nitrophenoxy)acetamide (PubChem CID 8560409) has the molecular formula C18H17N3O4S and a molecular weight of 371.42 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methyl-2-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methyl-2-nitrophenoxy)acetamide
PubChem CID8560409
Molecular FormulaC18H17N3O4S
Molecular Weight371.42 g/mol
Exact Mass371.09
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methyl-2-nitrophenoxy)acetamide
SMILESCc1ccc(OCC(=O)Nc2sc3c(c2C#N)CCCC3)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17N3O4S/c1-11-6-7-15(14(8-11)21(23)24)25-10-17(22)20-18-13(9-19)12-4-2-3-5-16(12)26-18/h6-8H,2-5,10H2,1H3,(H,20,22)
InChIKeyMQOKLUCVFWCYOX-UHFFFAOYSA-N
XLogP3.73
TPSA105.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 53.73
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'}

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Related Compounds

N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 1038500
methyl 4-cyano-3-methyl-5-[[2-(4-methyl-2-nitrophenoxy)acetyl]amino]thiophene-2-carboxylate
CID 6456644
2-(4-chloro-2-methylphenoxy)-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)acetamide
CID 3548413
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate
CID 35687500
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-methylphenoxy)acetamide
CID 759817
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(2-methoxy-5-methylphenyl)-4-oxobutanamide
CID 108807489
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(2,4-dimethylphenoxy)acetamide
CID 1185978
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-ethoxy-4-formylphenoxy)acetamide
CID 28913269
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methylphenyl)sulfonylacetamide
CID 7543767
2-(2-chloro-4-cyanophenoxy)-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide
CID 8976306
N-[(6S)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(2,4-dimethylphenoxy)acetamide
CID 40636738
4-[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethoxy]-N-(2,5-dimethylphenyl)benzamide
CID 1188051

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methyl-2-nitrophenoxy)acetamide?
The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methyl-2-nitrophenoxy)acetamide (CID 8560409) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methyl-2-nitrophenoxy)acetamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methyl-2-nitrophenoxy)acetamide?
The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methyl-2-nitrophenoxy)acetamide is Cc1ccc(OCC(=O)Nc2sc3c(c2C#N)CCCC3)c([N+](=O)[O-])c1.
What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methyl-2-nitrophenoxy)acetamide?
The InChIKey is MQOKLUCVFWCYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S/c1-11-6-7-15(14(8-11)21(23)24)25-10-17(22)20-18-13(9-19)12-4-2-3-5-16(12)26-18/h6-8H,2-5,10H2,1H3,(H,20,22).
What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methyl-2-nitrophenoxy)acetamide?
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methyl-2-nitrophenoxy)acetamide has a molecular weight of 371.42 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methyl-2-nitrophenoxy)acetamide is sourced from PubChem (CID 8560409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).