2-(1,1-dihydroxythian-4-yl)oxy-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide

C22H29N3O5S — CID 66952924

IUPAC2-(1,1-dihydroxythian-4-yl)oxy-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
SMILESCc1nn(-c2ccc(C(N)=O)c(OC3CCS(O)(O)CC3)c2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C22H29N3O5S/c1-13-20-17(11-22(2,3)12-18(20)26)25(24-13)14-4-5-16(21(23)27)19(10-14)30-15-6-8-31(28,29)9-7-15/h4-5,10,15,28-29H,6-9,11-12H2,1-3H3,(H2,23,27)
InChIKeyDNHXDJPOMVKGQZ-UHFFFAOYSA-N
MW447.56 g/mol
LogP3.73
Rot. Bonds4

About 2-(1,1-dihydroxythian-4-yl)oxy-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide

2-(1,1-dihydroxythian-4-yl)oxy-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide (PubChem CID 66952924) has the molecular formula C22H29N3O5S and a molecular weight of 447.56 g/mol. Its IUPAC name is 2-(1,1-dihydroxythian-4-yl)oxy-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide.

Molecular Properties

Compound Name2-(1,1-dihydroxythian-4-yl)oxy-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
PubChem CID66952924
Molecular FormulaC22H29N3O5S
Molecular Weight447.56 g/mol
Exact Mass447.18
IUPAC Name2-(1,1-dihydroxythian-4-yl)oxy-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
SMILESCc1nn(-c2ccc(C(N)=O)c(OC3CCS(O)(O)CC3)c2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C22H29N3O5S/c1-13-20-17(11-22(2,3)12-18(20)26)25(24-13)14-4-5-16(21(23)27)19(10-14)30-15-6-8-31(28,29)9-7-15/h4-5,10,15,28-29H,6-9,11-12H2,1-3H3,(H2,23,27)
InChIKeyDNHXDJPOMVKGQZ-UHFFFAOYSA-N
XLogP3.73
TPSA127.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dihydroxythian-4-yl)oxy-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
The IUPAC name of 2-(1,1-dihydroxythian-4-yl)oxy-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide (CID 66952924) is 2-(1,1-dihydroxythian-4-yl)oxy-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide.
What is the SMILES notation for 2-(1,1-dihydroxythian-4-yl)oxy-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
The canonical SMILES for 2-(1,1-dihydroxythian-4-yl)oxy-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide is Cc1nn(-c2ccc(C(N)=O)c(OC3CCS(O)(O)CC3)c2)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 2-(1,1-dihydroxythian-4-yl)oxy-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
The InChIKey is DNHXDJPOMVKGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5S/c1-13-20-17(11-22(2,3)12-18(20)26)25(24-13)14-4-5-16(21(23)27)19(10-14)30-15-6-8-31(28,29)9-7-15/h4-5,10,15,28-29H,6-9,11-12H2,1-3H3,(H2,23,27).
What are the key properties of 2-(1,1-dihydroxythian-4-yl)oxy-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
2-(1,1-dihydroxythian-4-yl)oxy-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide has a molecular weight of 447.56 g/mol, XLogP of 3.73, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dihydroxythian-4-yl)oxy-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide is sourced from PubChem (CID 66952924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).