(2S)-5,12-dihydroxy-7-methoxy-6,11-dioxo-N-(2-sulfanylethyl)-1,2,3,4-tetrahydrotetracene-2-carboxamide

C22H21NO6S — CID 145041168

IUPAC(2S)-5,12-dihydroxy-7-methoxy-6,11-dioxo-N-(2-sulfanylethyl)-1,2,3,4-tetrahydrotetracene-2-carboxamide
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@H](C(=O)NCCS)CC3
InChIInChI=1S/C22H21NO6S/c1-29-14-4-2-3-12-15(14)21(27)17-16(19(12)25)20(26)13-9-10(22(28)23-7-8-30)5-6-11(13)18(17)24/h2-4,10,24,26,30H,5-9H2,1H3,(H,23,28)/t10-/m0/s1
InChIKeyRNXXZNCZTQWGFZ-JTQLQIEISA-N
MW427.48 g/mol
LogP2.03
Rot. Bonds4

About (2S)-5,12-dihydroxy-7-methoxy-6,11-dioxo-N-(2-sulfanylethyl)-1,2,3,4-tetrahydrotetracene-2-carboxamide

(2S)-5,12-dihydroxy-7-methoxy-6,11-dioxo-N-(2-sulfanylethyl)-1,2,3,4-tetrahydrotetracene-2-carboxamide (PubChem CID 145041168) has the molecular formula C22H21NO6S and a molecular weight of 427.48 g/mol. Its IUPAC name is (2S)-5,12-dihydroxy-7-methoxy-6,11-dioxo-N-(2-sulfanylethyl)-1,2,3,4-tetrahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(2S)-5,12-dihydroxy-7-methoxy-6,11-dioxo-N-(2-sulfanylethyl)-1,2,3,4-tetrahydrotetracene-2-carboxamide
PubChem CID145041168
Molecular FormulaC22H21NO6S
Molecular Weight427.48 g/mol
Exact Mass427.11
IUPAC Name(2S)-5,12-dihydroxy-7-methoxy-6,11-dioxo-N-(2-sulfanylethyl)-1,2,3,4-tetrahydrotetracene-2-carboxamide
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@H](C(=O)NCCS)CC3
InChIInChI=1S/C22H21NO6S/c1-29-14-4-2-3-12-15(14)21(27)17-16(19(12)25)20(26)13-9-10(22(28)23-7-8-30)5-6-11(13)18(17)24/h2-4,10,24,26,30H,5-9H2,1H3,(H,23,28)/t10-/m0/s1
InChIKeyRNXXZNCZTQWGFZ-JTQLQIEISA-N
XLogP2.03
TPSA112.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[3-[3-[(2-formamidoacetyl)amino]propylamino]propyl]-5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carboxamide
CID 171818374
N-(2-amino-3,3,3-trifluoropropyl)-5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carboxamide
CID 171538472
acetylene;(8S)-6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione
CID 142985248
8-acetyl-6,11-dihydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;methoxyethane
CID 145293696
N-(3-aminocyclobutyl)-5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carboxamide
CID 171538508
6,11-dihydroxy-8-(2-hydroxyethanimidoyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione
CID 144566328
11-amino-6-hydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione
CID 170275001
6,11-dihydroxy-1-methoxy-8-(piperazine-1-carbonyl)-7,8,9,10-tetrahydrotetracene-5,12-dione
CID 171538463
(9S)-12-cyclobutylidene-6,11-dihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7,8,9,10-tetrahydrotetracen-5-one
CID 142144213
(8S)-6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;(6S)-6-methyloxane-2,5-diol
CID 145305319
6,11-dihydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;ethane
CID 123863601
N-[3-[[2-[[2-[(2S)-2-[2-[(5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carbonyl)amino]ethylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-6-methylsulfanylpyridine-2-carboxamide
CID 172565736

Frequently Asked Questions

What is the IUPAC name of (2S)-5,12-dihydroxy-7-methoxy-6,11-dioxo-N-(2-sulfanylethyl)-1,2,3,4-tetrahydrotetracene-2-carboxamide?
The IUPAC name of (2S)-5,12-dihydroxy-7-methoxy-6,11-dioxo-N-(2-sulfanylethyl)-1,2,3,4-tetrahydrotetracene-2-carboxamide (CID 145041168) is (2S)-5,12-dihydroxy-7-methoxy-6,11-dioxo-N-(2-sulfanylethyl)-1,2,3,4-tetrahydrotetracene-2-carboxamide.
What is the SMILES notation for (2S)-5,12-dihydroxy-7-methoxy-6,11-dioxo-N-(2-sulfanylethyl)-1,2,3,4-tetrahydrotetracene-2-carboxamide?
The canonical SMILES for (2S)-5,12-dihydroxy-7-methoxy-6,11-dioxo-N-(2-sulfanylethyl)-1,2,3,4-tetrahydrotetracene-2-carboxamide is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@H](C(=O)NCCS)CC3.
What is the InChIKey of (2S)-5,12-dihydroxy-7-methoxy-6,11-dioxo-N-(2-sulfanylethyl)-1,2,3,4-tetrahydrotetracene-2-carboxamide?
The InChIKey is RNXXZNCZTQWGFZ-JTQLQIEISA-N. The full InChI is InChI=1S/C22H21NO6S/c1-29-14-4-2-3-12-15(14)21(27)17-16(19(12)25)20(26)13-9-10(22(28)23-7-8-30)5-6-11(13)18(17)24/h2-4,10,24,26,30H,5-9H2,1H3,(H,23,28)/t10-/m0/s1.
What are the key properties of (2S)-5,12-dihydroxy-7-methoxy-6,11-dioxo-N-(2-sulfanylethyl)-1,2,3,4-tetrahydrotetracene-2-carboxamide?
(2S)-5,12-dihydroxy-7-methoxy-6,11-dioxo-N-(2-sulfanylethyl)-1,2,3,4-tetrahydrotetracene-2-carboxamide has a molecular weight of 427.48 g/mol, XLogP of 2.03, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5,12-dihydroxy-7-methoxy-6,11-dioxo-N-(2-sulfanylethyl)-1,2,3,4-tetrahydrotetracene-2-carboxamide is sourced from PubChem (CID 145041168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).