methyl 5-[(2-prop-2-enylsulfanylacetyl)amino]-1H-indazole-3-carboxylate

C14H15N3O3S — CID 51089012

IUPACmethyl 5-[(2-prop-2-enylsulfanylacetyl)amino]-1H-indazole-3-carboxylate
SMILESC=CCSCC(=O)Nc1ccc2[nH]nc(C(=O)OC)c2c1
InChIInChI=1S/C14H15N3O3S/c1-3-6-21-8-12(18)15-9-4-5-11-10(7-9)13(17-16-11)14(19)20-2/h3-5,7H,1,6,8H2,2H3,(H,15,18)(H,16,17)
InChIKeyJVYXQWOCXKKYOO-UHFFFAOYSA-N
MW305.36 g/mol
LogP2.21
Rot. Bonds6

About methyl 5-[(2-prop-2-enylsulfanylacetyl)amino]-1H-indazole-3-carboxylate

methyl 5-[(2-prop-2-enylsulfanylacetyl)amino]-1H-indazole-3-carboxylate (PubChem CID 51089012) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is methyl 5-[(2-prop-2-enylsulfanylacetyl)amino]-1H-indazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2-prop-2-enylsulfanylacetyl)amino]-1H-indazole-3-carboxylate
PubChem CID51089012
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Namemethyl 5-[(2-prop-2-enylsulfanylacetyl)amino]-1H-indazole-3-carboxylate
SMILESC=CCSCC(=O)Nc1ccc2[nH]nc(C(=O)OC)c2c1
InChIInChI=1S/C14H15N3O3S/c1-3-6-21-8-12(18)15-9-4-5-11-10(7-9)13(17-16-11)14(19)20-2/h3-5,7H,1,6,8H2,2H3,(H,15,18)(H,16,17)
InChIKeyJVYXQWOCXKKYOO-UHFFFAOYSA-N
XLogP2.21
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 5-(1,2,2-tricyanoethenylamino)-1H-indazole-3-carboxylate
CID 168609857
methyl 5-[(4-cyanobenzoyl)amino]-1H-indazole-3-carboxylate
CID 35372978
methyl 5-(4-aminophenyl)-1H-indazole-3-carboxylate
CID 46235776
N-methyl-5-(3-methylsulfanylpropanoylamino)-1H-indazole-3-carboxamide
CID 166371212
methyl 5-[[1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]-1H-indazole-3-carboxylate
CID 86887480
ethyl 6-[(2-aminoacetyl)amino]-4-oxo-1H-cinnoline-3-carboxylate;hydrochloride
CID 21414314
methyl 5-[4-(2-aminopropan-2-yl)phenyl]-1H-indazole-3-carboxylate;dihydrochloride
CID 23134641
(3-carbamoyl-1H-indazol-5-yl)carbamic acid
CID 151772440
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 5100922
N-[4-[(2-prop-2-enylsulfanylacetyl)amino]phenyl]azepane-1-carboxamide
CID 51100780
5-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-1H-indazole-3-carboxylic acid
CID 168562118
5-methyl-N-prop-2-enyl-1H-indazole-3-carboxamide
CID 78859111

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2-prop-2-enylsulfanylacetyl)amino]-1H-indazole-3-carboxylate?
The IUPAC name of methyl 5-[(2-prop-2-enylsulfanylacetyl)amino]-1H-indazole-3-carboxylate (CID 51089012) is methyl 5-[(2-prop-2-enylsulfanylacetyl)amino]-1H-indazole-3-carboxylate.
What is the SMILES notation for methyl 5-[(2-prop-2-enylsulfanylacetyl)amino]-1H-indazole-3-carboxylate?
The canonical SMILES for methyl 5-[(2-prop-2-enylsulfanylacetyl)amino]-1H-indazole-3-carboxylate is C=CCSCC(=O)Nc1ccc2[nH]nc(C(=O)OC)c2c1.
What is the InChIKey of methyl 5-[(2-prop-2-enylsulfanylacetyl)amino]-1H-indazole-3-carboxylate?
The InChIKey is JVYXQWOCXKKYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c1-3-6-21-8-12(18)15-9-4-5-11-10(7-9)13(17-16-11)14(19)20-2/h3-5,7H,1,6,8H2,2H3,(H,15,18)(H,16,17).
What are the key properties of methyl 5-[(2-prop-2-enylsulfanylacetyl)amino]-1H-indazole-3-carboxylate?
methyl 5-[(2-prop-2-enylsulfanylacetyl)amino]-1H-indazole-3-carboxylate has a molecular weight of 305.36 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2-prop-2-enylsulfanylacetyl)amino]-1H-indazole-3-carboxylate is sourced from PubChem (CID 51089012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).