2-[[2-(hydrazinylmethyl)pyridine-3-carbonyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

C18H22N4O3S — CID 130403499

IUPAC2-[[2-(hydrazinylmethyl)pyridine-3-carbonyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCC1(C)CCc2sc(NC(=O)c3cccnc3CNN)c(C(=O)O)c2C1
InChIInChI=1S/C18H22N4O3S/c1-18(2)6-5-13-11(8-18)14(17(24)25)16(26-13)22-15(23)10-4-3-7-20-12(10)9-21-19/h3-4,7,21H,5-6,8-9,19H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyTXFAIDPUDXSEPO-UHFFFAOYSA-N
MW374.47 g/mol
LogP2.57
Rot. Bonds5

About 2-[[2-(hydrazinylmethyl)pyridine-3-carbonyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

2-[[2-(hydrazinylmethyl)pyridine-3-carbonyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (PubChem CID 130403499) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is 2-[[2-(hydrazinylmethyl)pyridine-3-carbonyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(hydrazinylmethyl)pyridine-3-carbonyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
PubChem CID130403499
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Name2-[[2-(hydrazinylmethyl)pyridine-3-carbonyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCC1(C)CCc2sc(NC(=O)c3cccnc3CNN)c(C(=O)O)c2C1
InChIInChI=1S/C18H22N4O3S/c1-18(2)6-5-13-11(8-18)14(17(24)25)16(26-13)22-15(23)10-4-3-7-20-12(10)9-21-19/h3-4,7,21H,5-6,8-9,19H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyTXFAIDPUDXSEPO-UHFFFAOYSA-N
XLogP2.57
TPSA117.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 52.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[2-(hydrazinylmethyl)pyridine-3-carbonyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-(aminomethyl)-3-fluorobenzoyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130240516
2-[[4-(hydrazinylmethyl)-1-methylpyrrole-2-carbonyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403793
2-[[5-[2-(hydrazinylmethyl)phenyl]-2-pyridinyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403757
5,5-dimethyl-2-[[3-(methylaminomethyl)benzoyl]amino]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399107
5,5-dimethyl-2-[[2-methyl-6-(methylaminomethyl)benzoyl]amino]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399327
5,5-dimethyl-2-[[2-(1-methylazetidin-3-yl)oxybenzoyl]amino]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399217
2-[[2-[[amino(methyl)amino]methyl]-4-methylbenzoyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403238
2-[[2-[(3R)-1-aminopyrrolidin-3-yl]oxybenzoyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403557
2-[[2-[[amino(methyl)amino]methyl]-5-(trifluoromethyl)benzoyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403673
2-[[2-[(dimethylamino)methyl]-5-(trifluoromethyl)benzoyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399341
2-[3-[(dimethylamino)methyl]-2-pyridinyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130398845
2-[2-(azetidin-1-yl)-4-(hydrazinylmethyl)-1,3-thiazol-5-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403699

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(hydrazinylmethyl)pyridine-3-carbonyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2-[[2-(hydrazinylmethyl)pyridine-3-carbonyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (CID 130403499) is 2-[[2-(hydrazinylmethyl)pyridine-3-carbonyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2-[[2-(hydrazinylmethyl)pyridine-3-carbonyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2-[[2-(hydrazinylmethyl)pyridine-3-carbonyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is CC1(C)CCc2sc(NC(=O)c3cccnc3CNN)c(C(=O)O)c2C1.
What is the InChIKey of 2-[[2-(hydrazinylmethyl)pyridine-3-carbonyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The InChIKey is TXFAIDPUDXSEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S/c1-18(2)6-5-13-11(8-18)14(17(24)25)16(26-13)22-15(23)10-4-3-7-20-12(10)9-21-19/h3-4,7,21H,5-6,8-9,19H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 2-[[2-(hydrazinylmethyl)pyridine-3-carbonyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
2-[[2-(hydrazinylmethyl)pyridine-3-carbonyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid has a molecular weight of 374.47 g/mol, XLogP of 2.57, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(hydrazinylmethyl)pyridine-3-carbonyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 130403499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).