3-amino-6-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrazine-2-carboxylic acid

C14H20BN3O4S — CID 170803512

IUPAC3-amino-6-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrazine-2-carboxylic acid
SMILESCC1(C)OB(C(=Cc2cnc(N)c(C(=O)O)n2)CS)OC1(C)C
InChIInChI=1S/C14H20BN3O4S/c1-13(2)14(3,4)22-15(21-13)8(7-23)5-9-6-17-11(16)10(18-9)12(19)20/h5-6,23H,7H2,1-4H3,(H2,16,17)(H,19,20)
InChIKeyFHKBBJIZSDEYHY-UHFFFAOYSA-N
MW337.21 g/mol
LogP1.70
Rot. Bonds4

About 3-amino-6-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrazine-2-carboxylic acid

3-amino-6-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrazine-2-carboxylic acid (PubChem CID 170803512) has the molecular formula C14H20BN3O4S and a molecular weight of 337.21 g/mol. Its IUPAC name is 3-amino-6-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-amino-6-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrazine-2-carboxylic acid
PubChem CID170803512
Molecular FormulaC14H20BN3O4S
Molecular Weight337.21 g/mol
Exact Mass337.13
IUPAC Name3-amino-6-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrazine-2-carboxylic acid
SMILESCC1(C)OB(C(=Cc2cnc(N)c(C(=O)O)n2)CS)OC1(C)C
InChIInChI=1S/C14H20BN3O4S/c1-13(2)14(3,4)22-15(21-13)8(7-23)5-9-6-17-11(16)10(18-9)12(19)20/h5-6,23H,7H2,1-4H3,(H2,16,17)(H,19,20)
InChIKeyFHKBBJIZSDEYHY-UHFFFAOYSA-N
XLogP1.70
TPSA107.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.21
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl 3-amino-6-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrazine-2-carboxylate
CID 170806936
methyl 3-amino-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrazine-2-carboxylate
CID 170810194
3-(2,4-dichloropyrimidin-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170802752
3-(5-methoxy-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170802857
2-amino-3-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid
CID 170803484
methyl 3-amino-6-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrazine-2-carboxylate
CID 170811823
3-(6-chloro-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170802541
3-(3-amino-5-chloro-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170802716
3-(4,5-diamino-2-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170803039
3-(6-methyl-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170802559
3-(3-amino-6-fluoro-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170802719
2,4-dihydroxy-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid
CID 170803541

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrazine-2-carboxylic acid?
The IUPAC name of 3-amino-6-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrazine-2-carboxylic acid (CID 170803512) is 3-amino-6-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-amino-6-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrazine-2-carboxylic acid?
The canonical SMILES for 3-amino-6-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrazine-2-carboxylic acid is CC1(C)OB(C(=Cc2cnc(N)c(C(=O)O)n2)CS)OC1(C)C.
What is the InChIKey of 3-amino-6-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrazine-2-carboxylic acid?
The InChIKey is FHKBBJIZSDEYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BN3O4S/c1-13(2)14(3,4)22-15(21-13)8(7-23)5-9-6-17-11(16)10(18-9)12(19)20/h5-6,23H,7H2,1-4H3,(H2,16,17)(H,19,20).
What are the key properties of 3-amino-6-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrazine-2-carboxylic acid?
3-amino-6-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrazine-2-carboxylic acid has a molecular weight of 337.21 g/mol, XLogP of 1.70, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 170803512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).