N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide

C17H19N5O3S — CID 2982092

IUPACN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
SMILESCc1nn(C(C)C(=O)Nc2sc3c(c2C#N)CCCC3)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C17H19N5O3S/c1-9-15(22(24)25)10(2)21(20-9)11(3)16(23)19-17-13(8-18)12-6-4-5-7-14(12)26-17/h11H,4-7H2,1-3H3,(H,19,23)
InChIKeyLNYQUYPXZBOLJO-UHFFFAOYSA-N
MW373.44 g/mol
LogP3.42
Rot. Bonds4

About N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide (PubChem CID 2982092) has the molecular formula C17H19N5O3S and a molecular weight of 373.44 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
PubChem CID2982092
Molecular FormulaC17H19N5O3S
Molecular Weight373.44 g/mol
Exact Mass373.12
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
SMILESCc1nn(C(C)C(=O)Nc2sc3c(c2C#N)CCCC3)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C17H19N5O3S/c1-9-15(22(24)25)10(2)21(20-9)11(3)16(23)19-17-13(8-18)12-6-4-5-7-14(12)26-17/h11H,4-7H2,1-3H3,(H,19,23)
InChIKeyLNYQUYPXZBOLJO-UHFFFAOYSA-N
XLogP3.42
TPSA113.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 53.42
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'}

Analyze N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
CID 19538115
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide
CID 2980490
2-amino-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
CID 110460122
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
4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)butanamide
CID 2978490
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-propan-2-ylsulfonylpropanamide
CID 71888451
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide
CID 19528674
butan-2-yl 2-[[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19562176
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-methoxypropanamide
CID 113225461
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3-dimethylpyrazole-4-carboxamide
CID 19474791
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,5-dimethyl-4-nitropyrazole-3-carboxamide
CID 4772966
[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 55417421

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide (CID 2982092) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide is Cc1nn(C(C)C(=O)Nc2sc3c(c2C#N)CCCC3)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
The InChIKey is LNYQUYPXZBOLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3S/c1-9-15(22(24)25)10(2)21(20-9)11(3)16(23)19-17-13(8-18)12-6-4-5-7-14(12)26-17/h11H,4-7H2,1-3H3,(H,19,23).
What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide has a molecular weight of 373.44 g/mol, XLogP of 3.42, 4 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)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 2982092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).