2-[2-(dimethylamino)-2-oxoethoxy]-5-(1H-indazol-4-yl)-3-methoxybenzenecarbothioic S-acid

C19H19N3O4S — CID 156905836

IUPAC2-[2-(dimethylamino)-2-oxoethoxy]-5-(1H-indazol-4-yl)-3-methoxybenzenecarbothioic S-acid
SMILESCOc1cc(-c2cccc3[nH]ncc23)cc(C(=O)S)c1OCC(=O)N(C)C
InChIInChI=1S/C19H19N3O4S/c1-22(2)17(23)10-26-18-13(19(24)27)7-11(8-16(18)25-3)12-5-4-6-15-14(12)9-20-21-15/h4-9H,10H2,1-3H3,(H,20,21)(H,24,27)
InChIKeyNTRYXICAGRMDJL-UHFFFAOYSA-N
MW385.45 g/mol
LogP2.78
Rot. Bonds6

About 2-[2-(dimethylamino)-2-oxoethoxy]-5-(1H-indazol-4-yl)-3-methoxybenzenecarbothioic S-acid

2-[2-(dimethylamino)-2-oxoethoxy]-5-(1H-indazol-4-yl)-3-methoxybenzenecarbothioic S-acid (PubChem CID 156905836) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is 2-[2-(dimethylamino)-2-oxoethoxy]-5-(1H-indazol-4-yl)-3-methoxybenzenecarbothioic S-acid.

Molecular Properties

Compound Name2-[2-(dimethylamino)-2-oxoethoxy]-5-(1H-indazol-4-yl)-3-methoxybenzenecarbothioic S-acid
PubChem CID156905836
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC Name2-[2-(dimethylamino)-2-oxoethoxy]-5-(1H-indazol-4-yl)-3-methoxybenzenecarbothioic S-acid
SMILESCOc1cc(-c2cccc3[nH]ncc23)cc(C(=O)S)c1OCC(=O)N(C)C
InChIInChI=1S/C19H19N3O4S/c1-22(2)17(23)10-26-18-13(19(24)27)7-11(8-16(18)25-3)12-5-4-6-15-14(12)9-20-21-15/h4-9H,10H2,1-3H3,(H,20,21)(H,24,27)
InChIKeyNTRYXICAGRMDJL-UHFFFAOYSA-N
XLogP2.78
TPSA84.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)-2-oxoethoxy]-5-(1H-indazol-4-yl)-3-methoxybenzenecarbothioic S-acid?
The IUPAC name of 2-[2-(dimethylamino)-2-oxoethoxy]-5-(1H-indazol-4-yl)-3-methoxybenzenecarbothioic S-acid (CID 156905836) is 2-[2-(dimethylamino)-2-oxoethoxy]-5-(1H-indazol-4-yl)-3-methoxybenzenecarbothioic S-acid.
What is the SMILES notation for 2-[2-(dimethylamino)-2-oxoethoxy]-5-(1H-indazol-4-yl)-3-methoxybenzenecarbothioic S-acid?
The canonical SMILES for 2-[2-(dimethylamino)-2-oxoethoxy]-5-(1H-indazol-4-yl)-3-methoxybenzenecarbothioic S-acid is COc1cc(-c2cccc3[nH]ncc23)cc(C(=O)S)c1OCC(=O)N(C)C.
What is the InChIKey of 2-[2-(dimethylamino)-2-oxoethoxy]-5-(1H-indazol-4-yl)-3-methoxybenzenecarbothioic S-acid?
The InChIKey is NTRYXICAGRMDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-22(2)17(23)10-26-18-13(19(24)27)7-11(8-16(18)25-3)12-5-4-6-15-14(12)9-20-21-15/h4-9H,10H2,1-3H3,(H,20,21)(H,24,27).
What are the key properties of 2-[2-(dimethylamino)-2-oxoethoxy]-5-(1H-indazol-4-yl)-3-methoxybenzenecarbothioic S-acid?
2-[2-(dimethylamino)-2-oxoethoxy]-5-(1H-indazol-4-yl)-3-methoxybenzenecarbothioic S-acid has a molecular weight of 385.45 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)-2-oxoethoxy]-5-(1H-indazol-4-yl)-3-methoxybenzenecarbothioic S-acid is sourced from PubChem (CID 156905836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).