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

C22H27N3O4S — CID 66953091

IUPAC2-(1-oxothian-4-yl)oxy-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
SMILESCc1nn(-c2ccc(C(N)=O)c(OC3CCS(=O)CC3)c2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C22H27N3O4S/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)29-15-6-8-30(28)9-7-15/h4-5,10,15H,6-9,11-12H2,1-3H3,(H2,23,27)
InChIKeyDKSWSKYSMSDPMG-UHFFFAOYSA-N
MW429.54 g/mol
LogP2.72
Rot. Bonds4

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

2-(1-oxothian-4-yl)oxy-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide (PubChem CID 66953091) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is 2-(1-oxothian-4-yl)oxy-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide.

Molecular Properties

Compound Name2-(1-oxothian-4-yl)oxy-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
PubChem CID66953091
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC Name2-(1-oxothian-4-yl)oxy-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
SMILESCc1nn(-c2ccc(C(N)=O)c(OC3CCS(=O)CC3)c2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C22H27N3O4S/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)29-15-6-8-30(28)9-7-15/h4-5,10,15H,6-9,11-12H2,1-3H3,(H2,23,27)
InChIKeyDKSWSKYSMSDPMG-UHFFFAOYSA-N
XLogP2.72
TPSA104.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1-oxothian-4-yl)oxy-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
The IUPAC name of 2-(1-oxothian-4-yl)oxy-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide (CID 66953091) is 2-(1-oxothian-4-yl)oxy-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide.
What is the SMILES notation for 2-(1-oxothian-4-yl)oxy-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
The canonical SMILES for 2-(1-oxothian-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)CC3)c2)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 2-(1-oxothian-4-yl)oxy-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
The InChIKey is DKSWSKYSMSDPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S/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)29-15-6-8-30(28)9-7-15/h4-5,10,15H,6-9,11-12H2,1-3H3,(H2,23,27).
What are the key properties of 2-(1-oxothian-4-yl)oxy-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
2-(1-oxothian-4-yl)oxy-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide has a molecular weight of 429.54 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-oxothian-4-yl)oxy-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide is sourced from PubChem (CID 66953091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).