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

C18H17N3O3S — CID 1083358

IUPACN-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H17N3O3S/c1-10-6-7-13-14(9-19)18(25-16(13)8-10)20-17(22)12-4-3-5-15(11(12)2)21(23)24/h3-5,10H,6-8H2,1-2H3,(H,20,22)/t10-/m1/s1
InChIKeyOINXLZPTIJURMU-SNVBAGLBSA-N
MW355.42 g/mol
LogP4.21
Rot. Bonds3

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

N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methyl-3-nitrobenzamide (PubChem CID 1083358) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methyl-3-nitrobenzamide
PubChem CID1083358
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC NameN-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H17N3O3S/c1-10-6-7-13-14(9-19)18(25-16(13)8-10)20-17(22)12-4-3-5-15(11(12)2)21(23)24/h3-5,10H,6-8H2,1-2H3,(H,20,22)/t10-/m1/s1
InChIKeyOINXLZPTIJURMU-SNVBAGLBSA-N
XLogP4.21
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 54.21
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 N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methyl-3-nitrobenzamide with MolForge

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Related Compounds

N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-methyl-3-nitrobenzamide
CID 4586615
ethyl (6S)-6-methyl-2-[(2-methyl-3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7282751
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)-5-(2-nitrophenyl)furan-2-carboxamide
CID 2979185
2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoic acid
CID 856250
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methoxy-3-nitrobenzamide
CID 2948123
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,5-dinitrobenzamide
CID 3490326
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-nitro-1H-pyrazole-5-carboxamide
CID 40612329
5-chloro-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-nitrobenzamide
CID 7090963
N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-methyl-3-nitrobenzamide
CID 43950676
(6S)-6-methyl-2-[(2-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1021494
N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-nitrobenzamide
CID 4204491

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-methyl-3-nitrobenzamide?
The IUPAC name of N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methyl-3-nitrobenzamide (CID 1083358) is N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methyl-3-nitrobenzamide is Cc1c(C(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cccc1[N+](=O)[O-].
What is the InChIKey of N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methyl-3-nitrobenzamide?
The InChIKey is OINXLZPTIJURMU-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-10-6-7-13-14(9-19)18(25-16(13)8-10)20-17(22)12-4-3-5-15(11(12)2)21(23)24/h3-5,10H,6-8H2,1-2H3,(H,20,22)/t10-/m1/s1.
What are the key properties of N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methyl-3-nitrobenzamide?
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methyl-3-nitrobenzamide has a molecular weight of 355.42 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 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-methyl-3-nitrobenzamide is sourced from PubChem (CID 1083358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).