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

C18H28N4O3S — CID 130403593

IUPAC2-[[(2S)-2-(hydrazinylmethyl)piperidine-1-carbonyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCC1(C)CCc2sc(NC(=O)N3CCCC[C@H]3CNN)c(C(=O)O)c2C1
InChIInChI=1S/C18H28N4O3S/c1-18(2)7-6-13-12(9-18)14(16(23)24)15(26-13)21-17(25)22-8-4-3-5-11(22)10-20-19/h11,20H,3-10,19H2,1-2H3,(H,21,25)(H,23,24)/t11-/m0/s1
InChIKeyCORQMWLKQNXWON-NSHDSACASA-N
MW380.51 g/mol
LogP2.81
Rot. Bonds4

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

2-[[(2S)-2-(hydrazinylmethyl)piperidine-1-carbonyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (PubChem CID 130403593) has the molecular formula C18H28N4O3S and a molecular weight of 380.51 g/mol. Its IUPAC name is 2-[[(2S)-2-(hydrazinylmethyl)piperidine-1-carbonyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[[(2S)-2-(hydrazinylmethyl)piperidine-1-carbonyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
PubChem CID130403593
Molecular FormulaC18H28N4O3S
Molecular Weight380.51 g/mol
Exact Mass380.19
IUPAC Name2-[[(2S)-2-(hydrazinylmethyl)piperidine-1-carbonyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCC1(C)CCc2sc(NC(=O)N3CCCC[C@H]3CNN)c(C(=O)O)c2C1
InChIInChI=1S/C18H28N4O3S/c1-18(2)7-6-13-12(9-18)14(16(23)24)15(26-13)21-17(25)22-8-4-3-5-11(22)10-20-19/h11,20H,3-10,19H2,1-2H3,(H,21,25)(H,23,24)/t11-/m0/s1
InChIKeyCORQMWLKQNXWON-NSHDSACASA-N
XLogP2.81
TPSA107.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5,5-dimethyl-2-[[(2R)-2-(methylaminomethyl)piperidine-1-carbonyl]amino]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399258
2-[(2S)-2-(hydrazinylmethyl)piperidine-1-carbonyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403562
5,5-dimethyl-2-[(2R)-2-(methylaminomethyl)piperidine-1-carbonyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399231
2-[[4-(hydrazinylmethyl)-1-methylpyrrole-2-carbonyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403793
2-[[2-(aminomethyl)-3-fluorobenzoyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130240516
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-(hydrazinylmethyl)-4-pyrrolidin-1-ylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403472
2-[[(3R)-3-aminooxypiperidin-1-yl]methyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403292
5,5-dimethyl-2-[4-[(sulfanylamino)methyl]cyclohexa-1,5-dien-1-yl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 145031217
2-[2-(hydrazinylmethyl)-4-methylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403293
2-[5-(aminomethyl)-2,3-dihydrofuran-3-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 145031116
2-[4-(hydrazinylmethyl)-2-methoxyphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403498

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-(hydrazinylmethyl)piperidine-1-carbonyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2-[[(2S)-2-(hydrazinylmethyl)piperidine-1-carbonyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (CID 130403593) is 2-[[(2S)-2-(hydrazinylmethyl)piperidine-1-carbonyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2-[[(2S)-2-(hydrazinylmethyl)piperidine-1-carbonyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2-[[(2S)-2-(hydrazinylmethyl)piperidine-1-carbonyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is CC1(C)CCc2sc(NC(=O)N3CCCC[C@H]3CNN)c(C(=O)O)c2C1.
What is the InChIKey of 2-[[(2S)-2-(hydrazinylmethyl)piperidine-1-carbonyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The InChIKey is CORQMWLKQNXWON-NSHDSACASA-N. The full InChI is InChI=1S/C18H28N4O3S/c1-18(2)7-6-13-12(9-18)14(16(23)24)15(26-13)21-17(25)22-8-4-3-5-11(22)10-20-19/h11,20H,3-10,19H2,1-2H3,(H,21,25)(H,23,24)/t11-/m0/s1.
What are the key properties of 2-[[(2S)-2-(hydrazinylmethyl)piperidine-1-carbonyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
2-[[(2S)-2-(hydrazinylmethyl)piperidine-1-carbonyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid has a molecular weight of 380.51 g/mol, XLogP of 2.81, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-(hydrazinylmethyl)piperidine-1-carbonyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 130403593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).