2-[2-(azetidin-1-yl)-4-(hydrazinylmethyl)-1,3-thiazol-5-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

C18H24N4O2S2 — CID 130403699

IUPAC2-[2-(azetidin-1-yl)-4-(hydrazinylmethyl)-1,3-thiazol-5-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCC1(C)CCc2sc(-c3sc(N4CCC4)nc3CNN)c(C(=O)O)c2C1
InChIInChI=1S/C18H24N4O2S2/c1-18(2)5-4-12-10(8-18)13(16(23)24)15(25-12)14-11(9-20-19)21-17(26-14)22-6-3-7-22/h20H,3-9,19H2,1-2H3,(H,23,24)
InChIKeyFIDUWDMANTWXJJ-UHFFFAOYSA-N
MW392.55 g/mol
LogP3.26
Rot. Bonds5

About 2-[2-(azetidin-1-yl)-4-(hydrazinylmethyl)-1,3-thiazol-5-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

2-[2-(azetidin-1-yl)-4-(hydrazinylmethyl)-1,3-thiazol-5-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (PubChem CID 130403699) has the molecular formula C18H24N4O2S2 and a molecular weight of 392.55 g/mol. Its IUPAC name is 2-[2-(azetidin-1-yl)-4-(hydrazinylmethyl)-1,3-thiazol-5-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-(azetidin-1-yl)-4-(hydrazinylmethyl)-1,3-thiazol-5-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
PubChem CID130403699
Molecular FormulaC18H24N4O2S2
Molecular Weight392.55 g/mol
Exact Mass392.13
IUPAC Name2-[2-(azetidin-1-yl)-4-(hydrazinylmethyl)-1,3-thiazol-5-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCC1(C)CCc2sc(-c3sc(N4CCC4)nc3CNN)c(C(=O)O)c2C1
InChIInChI=1S/C18H24N4O2S2/c1-18(2)5-4-12-10(8-18)13(16(23)24)15(25-12)14-11(9-20-19)21-17(26-14)22-6-3-7-22/h20H,3-9,19H2,1-2H3,(H,23,24)
InChIKeyFIDUWDMANTWXJJ-UHFFFAOYSA-N
XLogP3.26
TPSA91.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.55
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

2-[4-(aminomethyl)-2-piperidin-1-yl-1,3-thiazol-5-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130239631
2-[2-(hydrazinylmethyl)-4-pyrrolidin-1-ylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403472
2-[2-(hydrazinylmethyl)-4,4-dimethylcyclopenten-1-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403216
5,5-dimethyl-2-[2-(methylaminomethyl)-6-pyrrolidin-1-yl-3-pyridinyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399344
2-[2-(hydrazinylmethyl)-4-methylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403293
2-[4-(dimethylamino)-2-(hydrazinylmethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403455
2-[4-(hydrazinylmethyl)-2-methoxyphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403498
2-[2-(hydrazinylmethyl)-4-(2-oxo-1-pyridinyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403847
2-[2-(hydrazinylmethyl)-5-(trifluoromethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403821
2-[(2S)-2-(hydrazinylmethyl)piperidine-1-carbonyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403562
2-(2-aminopyrimidin-5-yl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 145031550
2-[2-(hydrazinylmethyl)-5-phenoxyphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403715

Frequently Asked Questions

What is the IUPAC name of 2-[2-(azetidin-1-yl)-4-(hydrazinylmethyl)-1,3-thiazol-5-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 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) is 2-[2-(azetidin-1-yl)-4-(hydrazinylmethyl)-1,3-thiazol-5-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2-[2-(azetidin-1-yl)-4-(hydrazinylmethyl)-1,3-thiazol-5-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2-[2-(azetidin-1-yl)-4-(hydrazinylmethyl)-1,3-thiazol-5-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is CC1(C)CCc2sc(-c3sc(N4CCC4)nc3CNN)c(C(=O)O)c2C1.
What is the InChIKey of 2-[2-(azetidin-1-yl)-4-(hydrazinylmethyl)-1,3-thiazol-5-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The InChIKey is FIDUWDMANTWXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2S2/c1-18(2)5-4-12-10(8-18)13(16(23)24)15(25-12)14-11(9-20-19)21-17(26-14)22-6-3-7-22/h20H,3-9,19H2,1-2H3,(H,23,24).
What are the key properties of 2-[2-(azetidin-1-yl)-4-(hydrazinylmethyl)-1,3-thiazol-5-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
2-[2-(azetidin-1-yl)-4-(hydrazinylmethyl)-1,3-thiazol-5-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid has a molecular weight of 392.55 g/mol, XLogP of 3.26, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azetidin-1-yl)-4-(hydrazinylmethyl)-1,3-thiazol-5-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 130403699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).