2-[1,8-diamino-7-[2-(dihydroxymethyl)phenyl]sulfanyl-4,5-dihydroxy-9,10-dioxoanthracen-2-yl]sulfanylbenzoic acid

C28H20N2O8S2 — CID 23517483

IUPAC2-[1,8-diamino-7-[2-(dihydroxymethyl)phenyl]sulfanyl-4,5-dihydroxy-9,10-dioxoanthracen-2-yl]sulfanylbenzoic acid
SMILESNc1c(Sc2ccccc2C(=O)O)cc(O)c2c1C(=O)c1c(N)c(Sc3ccccc3C(O)O)cc(O)c1C2=O
InChIInChI=1S/C28H20N2O8S2/c29-23-17(39-15-7-3-1-5-11(15)27(35)36)9-13(31)19-21(23)26(34)22-20(25(19)33)14(32)10-18(24(22)30)40-16-8-4-2-6-12(16)28(37)38/h1-10,27,31-32,35-36H,29-30H2,(H,37,38)
InChIKeyYEFNNHVWPLHXER-UHFFFAOYSA-N
MW576.61 g/mol
LogP4.02
Rot. Bonds6

About 2-[1,8-diamino-7-[2-(dihydroxymethyl)phenyl]sulfanyl-4,5-dihydroxy-9,10-dioxoanthracen-2-yl]sulfanylbenzoic acid

2-[1,8-diamino-7-[2-(dihydroxymethyl)phenyl]sulfanyl-4,5-dihydroxy-9,10-dioxoanthracen-2-yl]sulfanylbenzoic acid (PubChem CID 23517483) has the molecular formula C28H20N2O8S2 and a molecular weight of 576.61 g/mol. Its IUPAC name is 2-[1,8-diamino-7-[2-(dihydroxymethyl)phenyl]sulfanyl-4,5-dihydroxy-9,10-dioxoanthracen-2-yl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-[1,8-diamino-7-[2-(dihydroxymethyl)phenyl]sulfanyl-4,5-dihydroxy-9,10-dioxoanthracen-2-yl]sulfanylbenzoic acid
PubChem CID23517483
Molecular FormulaC28H20N2O8S2
Molecular Weight576.61 g/mol
Exact Mass576.07
IUPAC Name2-[1,8-diamino-7-[2-(dihydroxymethyl)phenyl]sulfanyl-4,5-dihydroxy-9,10-dioxoanthracen-2-yl]sulfanylbenzoic acid
SMILESNc1c(Sc2ccccc2C(=O)O)cc(O)c2c1C(=O)c1c(N)c(Sc3ccccc3C(O)O)cc(O)c1C2=O
InChIInChI=1S/C28H20N2O8S2/c29-23-17(39-15-7-3-1-5-11(15)27(35)36)9-13(31)19-21(23)26(34)22-20(25(19)33)14(32)10-18(24(22)30)40-16-8-4-2-6-12(16)28(37)38/h1-10,27,31-32,35-36H,29-30H2,(H,37,38)
InChIKeyYEFNNHVWPLHXER-UHFFFAOYSA-N
XLogP4.02
TPSA204.40 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500576.61
LogP ≤ 54.02
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1,8-diamino-7-[2-(dihydroxymethyl)phenyl]sulfanyl-4,5-dihydroxy-9,10-dioxoanthracen-2-yl]sulfanylbenzoic acid?
The IUPAC name of 2-[1,8-diamino-7-[2-(dihydroxymethyl)phenyl]sulfanyl-4,5-dihydroxy-9,10-dioxoanthracen-2-yl]sulfanylbenzoic acid (CID 23517483) is 2-[1,8-diamino-7-[2-(dihydroxymethyl)phenyl]sulfanyl-4,5-dihydroxy-9,10-dioxoanthracen-2-yl]sulfanylbenzoic acid.
What is the SMILES notation for 2-[1,8-diamino-7-[2-(dihydroxymethyl)phenyl]sulfanyl-4,5-dihydroxy-9,10-dioxoanthracen-2-yl]sulfanylbenzoic acid?
The canonical SMILES for 2-[1,8-diamino-7-[2-(dihydroxymethyl)phenyl]sulfanyl-4,5-dihydroxy-9,10-dioxoanthracen-2-yl]sulfanylbenzoic acid is Nc1c(Sc2ccccc2C(=O)O)cc(O)c2c1C(=O)c1c(N)c(Sc3ccccc3C(O)O)cc(O)c1C2=O.
What is the InChIKey of 2-[1,8-diamino-7-[2-(dihydroxymethyl)phenyl]sulfanyl-4,5-dihydroxy-9,10-dioxoanthracen-2-yl]sulfanylbenzoic acid?
The InChIKey is YEFNNHVWPLHXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N2O8S2/c29-23-17(39-15-7-3-1-5-11(15)27(35)36)9-13(31)19-21(23)26(34)22-20(25(19)33)14(32)10-18(24(22)30)40-16-8-4-2-6-12(16)28(37)38/h1-10,27,31-32,35-36H,29-30H2,(H,37,38).
What are the key properties of 2-[1,8-diamino-7-[2-(dihydroxymethyl)phenyl]sulfanyl-4,5-dihydroxy-9,10-dioxoanthracen-2-yl]sulfanylbenzoic acid?
2-[1,8-diamino-7-[2-(dihydroxymethyl)phenyl]sulfanyl-4,5-dihydroxy-9,10-dioxoanthracen-2-yl]sulfanylbenzoic acid has a molecular weight of 576.61 g/mol, XLogP of 4.02, 6 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,8-diamino-7-[2-(dihydroxymethyl)phenyl]sulfanyl-4,5-dihydroxy-9,10-dioxoanthracen-2-yl]sulfanylbenzoic acid is sourced from PubChem (CID 23517483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).