2-amino-4-(4-methoxyphenyl)-6-sulfanylidene-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridine-3,5-dicarbonitrile

C20H20N4O6S — CID 3005861

IUPAC2-amino-4-(4-methoxyphenyl)-6-sulfanylidene-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridine-3,5-dicarbonitrile
SMILESCOc1ccc(-c2c(C#N)c(N)n(C3OC(CO)C(O)C(O)C3O)c(=S)c2C#N)cc1
InChIInChI=1S/C20H20N4O6S/c1-29-10-4-2-9(3-5-10)14-11(6-21)18(23)24(20(31)12(14)7-22)19-17(28)16(27)15(26)13(8-25)30-19/h2-5,13,15-17,19,25-28H,8,23H2,1H3
InChIKeyPOBZZJDAVXKLIA-UHFFFAOYSA-N
MW444.47 g/mol
LogP0.19
Rot. Bonds4

About 2-amino-4-(4-methoxyphenyl)-6-sulfanylidene-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridine-3,5-dicarbonitrile

2-amino-4-(4-methoxyphenyl)-6-sulfanylidene-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridine-3,5-dicarbonitrile (PubChem CID 3005861) has the molecular formula C20H20N4O6S and a molecular weight of 444.47 g/mol. Its IUPAC name is 2-amino-4-(4-methoxyphenyl)-6-sulfanylidene-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-(4-methoxyphenyl)-6-sulfanylidene-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridine-3,5-dicarbonitrile
PubChem CID3005861
Molecular FormulaC20H20N4O6S
Molecular Weight444.47 g/mol
Exact Mass444.11
IUPAC Name2-amino-4-(4-methoxyphenyl)-6-sulfanylidene-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridine-3,5-dicarbonitrile
SMILESCOc1ccc(-c2c(C#N)c(N)n(C3OC(CO)C(O)C(O)C3O)c(=S)c2C#N)cc1
InChIInChI=1S/C20H20N4O6S/c1-29-10-4-2-9(3-5-10)14-11(6-21)18(23)24(20(31)12(14)7-22)19-17(28)16(27)15(26)13(8-25)30-19/h2-5,13,15-17,19,25-28H,8,23H2,1H3
InChIKeyPOBZZJDAVXKLIA-UHFFFAOYSA-N
XLogP0.19
TPSA177.91 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.47
LogP ≤ 50.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

4-naphthalen-1-yl-2-sulfanylidene-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 10027450
9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(4-methoxyphenyl)-1H-purin-6-one
CID 137206115
N-[(2R,3R,4R,5S,6R)-2-[5-cyano-6-(4-methoxyphenyl)-2-methylsulfanyl-4-oxopyrimidin-1-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 54764492
N-[4-(4-methoxyphenyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazol-2-ylidene]benzamide
CID 45257672
(2R,3R,4S,5R)-2-[6-amino-2-(4-methoxyphenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10067935
2-sulfanylidene-4-thiophen-2-yl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-5,6-dihydrobenzo[f]isoquinoline-1-carbonitrile
CID 10624647
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-sulfanylidene-1-pyridinyl]oxan-2-yl]methyl acetate
CID 96582610
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]oxane-3,4,5-triol
CID 122214740
(3S,4R,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 146852325
(3S,5S,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 90056515
4-amino-6-(4-bromophenyl)-7-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 57401304
2-amino-4-(4-methoxyphenyl)-6-sulfanylidene-1H-pyridine-3,5-dicarbonitrile
CID 4161738

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-methoxyphenyl)-6-sulfanylidene-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-4-(4-methoxyphenyl)-6-sulfanylidene-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridine-3,5-dicarbonitrile (CID 3005861) is 2-amino-4-(4-methoxyphenyl)-6-sulfanylidene-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-4-(4-methoxyphenyl)-6-sulfanylidene-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-4-(4-methoxyphenyl)-6-sulfanylidene-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridine-3,5-dicarbonitrile is COc1ccc(-c2c(C#N)c(N)n(C3OC(CO)C(O)C(O)C3O)c(=S)c2C#N)cc1.
What is the InChIKey of 2-amino-4-(4-methoxyphenyl)-6-sulfanylidene-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridine-3,5-dicarbonitrile?
The InChIKey is POBZZJDAVXKLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O6S/c1-29-10-4-2-9(3-5-10)14-11(6-21)18(23)24(20(31)12(14)7-22)19-17(28)16(27)15(26)13(8-25)30-19/h2-5,13,15-17,19,25-28H,8,23H2,1H3.
What are the key properties of 2-amino-4-(4-methoxyphenyl)-6-sulfanylidene-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridine-3,5-dicarbonitrile?
2-amino-4-(4-methoxyphenyl)-6-sulfanylidene-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridine-3,5-dicarbonitrile has a molecular weight of 444.47 g/mol, XLogP of 0.19, 4 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-methoxyphenyl)-6-sulfanylidene-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 3005861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).