N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-methyl-3-nitrobenzamide

C19H19N3O3S — CID 4586615

IUPACN-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)Nc2sc3c(c2C#N)CCCCCC3)cccc1[N+](=O)[O-]
InChIInChI=1S/C19H19N3O3S/c1-12-13(8-6-9-16(12)22(24)25)18(23)21-19-15(11-20)14-7-4-2-3-5-10-17(14)26-19/h6,8-9H,2-5,7,10H2,1H3,(H,21,23)
InChIKeyGTOLGWNAVOKSAQ-UHFFFAOYSA-N
MW369.45 g/mol
LogP4.75
Rot. Bonds3

About N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-methyl-3-nitrobenzamide

N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-methyl-3-nitrobenzamide (PubChem CID 4586615) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-methyl-3-nitrobenzamide
PubChem CID4586615
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC NameN-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)Nc2sc3c(c2C#N)CCCCCC3)cccc1[N+](=O)[O-]
InChIInChI=1S/C19H19N3O3S/c1-12-13(8-6-9-16(12)22(24)25)18(23)21-19-15(11-20)14-7-4-2-3-5-10-17(14)26-19/h6,8-9H,2-5,7,10H2,1H3,(H,21,23)
InChIKeyGTOLGWNAVOKSAQ-UHFFFAOYSA-N
XLogP4.75
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 54.75
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'}

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Related Compounds

2-[(2-methyl-3-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 4190072
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methyl-3-nitrobenzamide
CID 1083358
N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-methyl-3-nitrobenzamide
CID 43950676
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-methoxybenzamide
CID 2175832
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-methoxybenzamide
CID 4155584
4-chloro-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-nitrobenzamide
CID 4286099
4-chloro-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-nitrobenzamide
CID 5051359
N-(3-cyano-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)-1-methyl-4-nitropyrazole-3-carboxamide
CID 999051
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)naphthalene-1-carboxamide;hydrate
CID 16760525
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-methylbenzamide
CID 903587
methyl 3-cyano-2-[(2-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 7589099
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 55394029

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-methyl-3-nitrobenzamide?
The IUPAC name of N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-methyl-3-nitrobenzamide (CID 4586615) is N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-methyl-3-nitrobenzamide is Cc1c(C(=O)Nc2sc3c(c2C#N)CCCCCC3)cccc1[N+](=O)[O-].
What is the InChIKey of N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-methyl-3-nitrobenzamide?
The InChIKey is GTOLGWNAVOKSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-12-13(8-6-9-16(12)22(24)25)18(23)21-19-15(11-20)14-7-4-2-3-5-10-17(14)26-19/h6,8-9H,2-5,7,10H2,1H3,(H,21,23).
What are the key properties of N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-methyl-3-nitrobenzamide?
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-methyl-3-nitrobenzamide has a molecular weight of 369.45 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 4586615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).