4-[(7-amino-5-sulfanylidene-2,6-dihydro-1H-pyrido[3,4-b]pyrazin-3-yl)methyl-methylamino]benzoic acid

C16H17N5O2S — CID 12846478

IUPAC4-[(7-amino-5-sulfanylidene-2,6-dihydro-1H-pyrido[3,4-b]pyrazin-3-yl)methyl-methylamino]benzoic acid
SMILESCN(CC1=Nc2c(cc(N)[nH]c2=S)NC1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C16H17N5O2S/c1-21(11-4-2-9(3-5-11)16(22)23)8-10-7-18-12-6-13(17)20-15(24)14(12)19-10/h2-6,18H,7-8H2,1H3,(H,22,23)(H3,17,20,24)
InChIKeySYSVIPZJVFVWNA-UHFFFAOYSA-N
MW343.41 g/mol
LogP2.66
Rot. Bonds4

About 4-[(7-amino-5-sulfanylidene-2,6-dihydro-1H-pyrido[3,4-b]pyrazin-3-yl)methyl-methylamino]benzoic acid

4-[(7-amino-5-sulfanylidene-2,6-dihydro-1H-pyrido[3,4-b]pyrazin-3-yl)methyl-methylamino]benzoic acid (PubChem CID 12846478) has the molecular formula C16H17N5O2S and a molecular weight of 343.41 g/mol. Its IUPAC name is 4-[(7-amino-5-sulfanylidene-2,6-dihydro-1H-pyrido[3,4-b]pyrazin-3-yl)methyl-methylamino]benzoic acid.

Molecular Properties

Compound Name4-[(7-amino-5-sulfanylidene-2,6-dihydro-1H-pyrido[3,4-b]pyrazin-3-yl)methyl-methylamino]benzoic acid
PubChem CID12846478
Molecular FormulaC16H17N5O2S
Molecular Weight343.41 g/mol
Exact Mass343.11
IUPAC Name4-[(7-amino-5-sulfanylidene-2,6-dihydro-1H-pyrido[3,4-b]pyrazin-3-yl)methyl-methylamino]benzoic acid
SMILESCN(CC1=Nc2c(cc(N)[nH]c2=S)NC1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C16H17N5O2S/c1-21(11-4-2-9(3-5-11)16(22)23)8-10-7-18-12-6-13(17)20-15(24)14(12)19-10/h2-6,18H,7-8H2,1H3,(H,22,23)(H3,17,20,24)
InChIKeySYSVIPZJVFVWNA-UHFFFAOYSA-N
XLogP2.66
TPSA106.74 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(7-amino-5-sulfanylidene-2,6-dihydro-1H-pyrido[3,4-b]pyrazin-3-yl)methyl-methylamino]benzoic acid?
The IUPAC name of 4-[(7-amino-5-sulfanylidene-2,6-dihydro-1H-pyrido[3,4-b]pyrazin-3-yl)methyl-methylamino]benzoic acid (CID 12846478) is 4-[(7-amino-5-sulfanylidene-2,6-dihydro-1H-pyrido[3,4-b]pyrazin-3-yl)methyl-methylamino]benzoic acid.
What is the SMILES notation for 4-[(7-amino-5-sulfanylidene-2,6-dihydro-1H-pyrido[3,4-b]pyrazin-3-yl)methyl-methylamino]benzoic acid?
The canonical SMILES for 4-[(7-amino-5-sulfanylidene-2,6-dihydro-1H-pyrido[3,4-b]pyrazin-3-yl)methyl-methylamino]benzoic acid is CN(CC1=Nc2c(cc(N)[nH]c2=S)NC1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(7-amino-5-sulfanylidene-2,6-dihydro-1H-pyrido[3,4-b]pyrazin-3-yl)methyl-methylamino]benzoic acid?
The InChIKey is SYSVIPZJVFVWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2S/c1-21(11-4-2-9(3-5-11)16(22)23)8-10-7-18-12-6-13(17)20-15(24)14(12)19-10/h2-6,18H,7-8H2,1H3,(H,22,23)(H3,17,20,24).
What are the key properties of 4-[(7-amino-5-sulfanylidene-2,6-dihydro-1H-pyrido[3,4-b]pyrazin-3-yl)methyl-methylamino]benzoic acid?
4-[(7-amino-5-sulfanylidene-2,6-dihydro-1H-pyrido[3,4-b]pyrazin-3-yl)methyl-methylamino]benzoic acid has a molecular weight of 343.41 g/mol, XLogP of 2.66, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-amino-5-sulfanylidene-2,6-dihydro-1H-pyrido[3,4-b]pyrazin-3-yl)methyl-methylamino]benzoic acid is sourced from PubChem (CID 12846478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).