2-(butan-2-ylamino)-6-propylsulfinylpyridine-4-carboxylic acid;methyl 2-(butan-2-ylamino)-6-propylsulfanylpyridine-4-carboxylate

C27H42N4O5S2 — CID 69333455

IUPAC2-(butan-2-ylamino)-6-propylsulfinylpyridine-4-carboxylic acid;methyl 2-(butan-2-ylamino)-6-propylsulfanylpyridine-4-carboxylate
SMILESCCCS(=O)c1cc(C(=O)O)cc(NC(C)CC)n1.CCCSc1cc(C(=O)OC)cc(NC(C)CC)n1
InChIInChI=1S/C14H22N2O2S.C13H20N2O3S/c1-5-7-19-13-9-11(14(17)18-4)8-12(16-13)15-10(3)6-2;1-4-6-19(18)12-8-10(13(16)17)7-11(15-12)14-9(3)5-2/h8-10H,5-7H2,1-4H3,(H,15,16);7-9H,4-6H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyNKMAXYNQJDOUBO-UHFFFAOYSA-N
MW566.79 g/mol
LogP6.09
Rot. Bonds14

About 2-(butan-2-ylamino)-6-propylsulfinylpyridine-4-carboxylic acid;methyl 2-(butan-2-ylamino)-6-propylsulfanylpyridine-4-carboxylate

2-(butan-2-ylamino)-6-propylsulfinylpyridine-4-carboxylic acid;methyl 2-(butan-2-ylamino)-6-propylsulfanylpyridine-4-carboxylate (PubChem CID 69333455) has the molecular formula C27H42N4O5S2 and a molecular weight of 566.79 g/mol. Its IUPAC name is 2-(butan-2-ylamino)-6-propylsulfinylpyridine-4-carboxylic acid;methyl 2-(butan-2-ylamino)-6-propylsulfanylpyridine-4-carboxylate.

Molecular Properties

Compound Name2-(butan-2-ylamino)-6-propylsulfinylpyridine-4-carboxylic acid;methyl 2-(butan-2-ylamino)-6-propylsulfanylpyridine-4-carboxylate
PubChem CID69333455
Molecular FormulaC27H42N4O5S2
Molecular Weight566.79 g/mol
Exact Mass566.26
IUPAC Name2-(butan-2-ylamino)-6-propylsulfinylpyridine-4-carboxylic acid;methyl 2-(butan-2-ylamino)-6-propylsulfanylpyridine-4-carboxylate
SMILESCCCS(=O)c1cc(C(=O)O)cc(NC(C)CC)n1.CCCSc1cc(C(=O)OC)cc(NC(C)CC)n1
InChIInChI=1S/C14H22N2O2S.C13H20N2O3S/c1-5-7-19-13-9-11(14(17)18-4)8-12(16-13)15-10(3)6-2;1-4-6-19(18)12-8-10(13(16)17)7-11(15-12)14-9(3)5-2/h8-10H,5-7H2,1-4H3,(H,15,16);7-9H,4-6H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyNKMAXYNQJDOUBO-UHFFFAOYSA-N
XLogP6.09
TPSA130.51 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.79
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(butan-2-ylamino)-6-propylsulfinylpyridine-4-carboxylic acid;methyl 2-(butan-2-ylamino)-6-propylsulfanylpyridine-4-carboxylate?
The IUPAC name of 2-(butan-2-ylamino)-6-propylsulfinylpyridine-4-carboxylic acid;methyl 2-(butan-2-ylamino)-6-propylsulfanylpyridine-4-carboxylate (CID 69333455) is 2-(butan-2-ylamino)-6-propylsulfinylpyridine-4-carboxylic acid;methyl 2-(butan-2-ylamino)-6-propylsulfanylpyridine-4-carboxylate.
What is the SMILES notation for 2-(butan-2-ylamino)-6-propylsulfinylpyridine-4-carboxylic acid;methyl 2-(butan-2-ylamino)-6-propylsulfanylpyridine-4-carboxylate?
The canonical SMILES for 2-(butan-2-ylamino)-6-propylsulfinylpyridine-4-carboxylic acid;methyl 2-(butan-2-ylamino)-6-propylsulfanylpyridine-4-carboxylate is CCCS(=O)c1cc(C(=O)O)cc(NC(C)CC)n1.CCCSc1cc(C(=O)OC)cc(NC(C)CC)n1.
What is the InChIKey of 2-(butan-2-ylamino)-6-propylsulfinylpyridine-4-carboxylic acid;methyl 2-(butan-2-ylamino)-6-propylsulfanylpyridine-4-carboxylate?
The InChIKey is NKMAXYNQJDOUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S.C13H20N2O3S/c1-5-7-19-13-9-11(14(17)18-4)8-12(16-13)15-10(3)6-2;1-4-6-19(18)12-8-10(13(16)17)7-11(15-12)14-9(3)5-2/h8-10H,5-7H2,1-4H3,(H,15,16);7-9H,4-6H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 2-(butan-2-ylamino)-6-propylsulfinylpyridine-4-carboxylic acid;methyl 2-(butan-2-ylamino)-6-propylsulfanylpyridine-4-carboxylate?
2-(butan-2-ylamino)-6-propylsulfinylpyridine-4-carboxylic acid;methyl 2-(butan-2-ylamino)-6-propylsulfanylpyridine-4-carboxylate has a molecular weight of 566.79 g/mol, XLogP of 6.09, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butan-2-ylamino)-6-propylsulfinylpyridine-4-carboxylic acid;methyl 2-(butan-2-ylamino)-6-propylsulfanylpyridine-4-carboxylate is sourced from PubChem (CID 69333455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).