N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-ethoxy-4-methoxy-2-nitrobenzamide

C19H19N3O5S — CID 55394029

IUPACN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-ethoxy-4-methoxy-2-nitrobenzamide
SMILESCCOc1cc(C(=O)Nc2sc3c(c2C#N)CCCC3)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C19H19N3O5S/c1-3-27-16-8-12(14(22(24)25)9-15(16)26-2)18(23)21-19-13(10-20)11-6-4-5-7-17(11)28-19/h8-9H,3-7H2,1-2H3,(H,21,23)
InChIKeyJUKMTYRIKCLGGM-UHFFFAOYSA-N
MW401.44 g/mol
LogP4.07
Rot. Bonds6

About N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-ethoxy-4-methoxy-2-nitrobenzamide

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-ethoxy-4-methoxy-2-nitrobenzamide (PubChem CID 55394029) has the molecular formula C19H19N3O5S and a molecular weight of 401.44 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-ethoxy-4-methoxy-2-nitrobenzamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-ethoxy-4-methoxy-2-nitrobenzamide
PubChem CID55394029
Molecular FormulaC19H19N3O5S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-ethoxy-4-methoxy-2-nitrobenzamide
SMILESCCOc1cc(C(=O)Nc2sc3c(c2C#N)CCCC3)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C19H19N3O5S/c1-3-27-16-8-12(14(22(24)25)9-15(16)26-2)18(23)21-19-13(10-20)11-6-4-5-7-17(11)28-19/h8-9H,3-7H2,1-2H3,(H,21,23)
InChIKeyJUKMTYRIKCLGGM-UHFFFAOYSA-N
XLogP4.07
TPSA114.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-methyl-3-nitrobenzamide
CID 4586615
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(difluoromethoxy)-3-ethoxybenzamide
CID 4867897
(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)prop-2-enamide
CID 21382613
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7903378
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
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2,4-dimethoxybenzamide
CID 5176968
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]propanamide
CID 4795561
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methyl-2-nitrophenoxy)acetamide
CID 8560409
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium
CID 8798780
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-ethoxy-3-nitrobenzamide
CID 40633818
2-[(5-ethoxy-4-methoxy-2-nitrobenzoyl)amino]-5-methyl-4-phenylthiophene-3-carboxamide
CID 55572450

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-ethoxy-4-methoxy-2-nitrobenzamide?
The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-ethoxy-4-methoxy-2-nitrobenzamide (CID 55394029) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-ethoxy-4-methoxy-2-nitrobenzamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-ethoxy-4-methoxy-2-nitrobenzamide?
The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-ethoxy-4-methoxy-2-nitrobenzamide is CCOc1cc(C(=O)Nc2sc3c(c2C#N)CCCC3)c([N+](=O)[O-])cc1OC.
What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-ethoxy-4-methoxy-2-nitrobenzamide?
The InChIKey is JUKMTYRIKCLGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5S/c1-3-27-16-8-12(14(22(24)25)9-15(16)26-2)18(23)21-19-13(10-20)11-6-4-5-7-17(11)28-19/h8-9H,3-7H2,1-2H3,(H,21,23).
What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-ethoxy-4-methoxy-2-nitrobenzamide?
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-ethoxy-4-methoxy-2-nitrobenzamide has a molecular weight of 401.44 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-ethoxy-4-methoxy-2-nitrobenzamide is sourced from PubChem (CID 55394029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).