7-amino-4-chloro-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydrobenzo[b]thioxanthene-9-carboxamide

C18H15ClN2O7S — CID 54693654

IUPAC7-amino-4-chloro-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydrobenzo[b]thioxanthene-9-carboxamide
SMILESNC(=O)C1=C(O)C2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4SC3CC2C(N)C1=O
InChIInChI=1S/C18H15ClN2O7S/c19-5-1-2-6(22)8-12(23)9-7(29-14(5)8)3-4-11(20)13(24)10(17(21)27)16(26)18(4,28)15(9)25/h1-2,4,7,11,22-23,26,28H,3,20H2,(H2,21,27)
InChIKeyISVLHZFEXISMGE-UHFFFAOYSA-N
MW438.85 g/mol
LogP0.32
Rot. Bonds1

About 7-amino-4-chloro-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydrobenzo[b]thioxanthene-9-carboxamide

7-amino-4-chloro-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydrobenzo[b]thioxanthene-9-carboxamide (PubChem CID 54693654) has the molecular formula C18H15ClN2O7S and a molecular weight of 438.85 g/mol. Its IUPAC name is 7-amino-4-chloro-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydrobenzo[b]thioxanthene-9-carboxamide.

Molecular Properties

Compound Name7-amino-4-chloro-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydrobenzo[b]thioxanthene-9-carboxamide
PubChem CID54693654
Molecular FormulaC18H15ClN2O7S
Molecular Weight438.85 g/mol
Exact Mass438.03
IUPAC Name7-amino-4-chloro-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydrobenzo[b]thioxanthene-9-carboxamide
SMILESNC(=O)C1=C(O)C2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4SC3CC2C(N)C1=O
InChIInChI=1S/C18H15ClN2O7S/c19-5-1-2-6(22)8-12(23)9-7(29-14(5)8)3-4-11(20)13(24)10(17(21)27)16(26)18(4,28)15(9)25/h1-2,4,7,11,22-23,26,28H,3,20H2,(H2,21,27)
InChIKeyISVLHZFEXISMGE-UHFFFAOYSA-N
XLogP0.32
TPSA184.17 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.85
LogP ≤ 50.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

4-amino-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229558
(3-carbamoyl-10-chloro-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl)-dimethylazanium chloride
CID 54721451
[(4aR)-3-carbamoyl-10-chloro-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]-trimethylazanium
CID 170529218
(4S,4aR,5aR,6R,12aS)-7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 98218915
(4R,4aS,5aS,6R,12aS)-7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54743970
7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydron;chloride
CID 76552842
(4S,4aS,5aR,6S,12aR)-1,10,11,12a-tetrahydroxy-4,6-dimethyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 59331793
(6aR,10S,10aS,11aR)-10-amino-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide
CID 73387329
(4S,4aS,5aS,6S,12aR)-4-[bis(trideuterio(113C)methyl)amino]-7-chloro-1,6,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride
CID 76973489
(4S,4aS,5aS,6S,12aR)-7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;phosphoric acid
CID 155423623
(4S,4aS,5aS,6S,12aR)-7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;phosphenic acid
CID 135923389
(4R,5aR,12aR)-4-amino-1,10,11,12a-tetrahydroxy-7-(1,2-oxazol-4-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229069

Frequently Asked Questions

What is the IUPAC name of 7-amino-4-chloro-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydrobenzo[b]thioxanthene-9-carboxamide?
The IUPAC name of 7-amino-4-chloro-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydrobenzo[b]thioxanthene-9-carboxamide (CID 54693654) is 7-amino-4-chloro-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydrobenzo[b]thioxanthene-9-carboxamide.
What is the SMILES notation for 7-amino-4-chloro-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydrobenzo[b]thioxanthene-9-carboxamide?
The canonical SMILES for 7-amino-4-chloro-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydrobenzo[b]thioxanthene-9-carboxamide is NC(=O)C1=C(O)C2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4SC3CC2C(N)C1=O.
What is the InChIKey of 7-amino-4-chloro-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydrobenzo[b]thioxanthene-9-carboxamide?
The InChIKey is ISVLHZFEXISMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O7S/c19-5-1-2-6(22)8-12(23)9-7(29-14(5)8)3-4-11(20)13(24)10(17(21)27)16(26)18(4,28)15(9)25/h1-2,4,7,11,22-23,26,28H,3,20H2,(H2,21,27).
What are the key properties of 7-amino-4-chloro-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydrobenzo[b]thioxanthene-9-carboxamide?
7-amino-4-chloro-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydrobenzo[b]thioxanthene-9-carboxamide has a molecular weight of 438.85 g/mol, XLogP of 0.32, 1 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4-chloro-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydrobenzo[b]thioxanthene-9-carboxamide is sourced from PubChem (CID 54693654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).