4-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)benzene-1,3-diol

C20H16N2O3S — CID 3152677

IUPAC4-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)benzene-1,3-diol
SMILESOc1ccc(C2Oc3ccccc3C3CC(c4cccs4)=NN32)c(O)c1
InChIInChI=1S/C20H16N2O3S/c23-12-7-8-14(17(24)10-12)20-22-16(13-4-1-2-5-18(13)25-20)11-15(21-22)19-6-3-9-26-19/h1-10,16,20,23-24H,11H2
InChIKeyYTFJVBNKQOIEKG-UHFFFAOYSA-N
MW364.43 g/mol
LogP4.40
Rot. Bonds2

About 4-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)benzene-1,3-diol

4-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)benzene-1,3-diol (PubChem CID 3152677) has the molecular formula C20H16N2O3S and a molecular weight of 364.43 g/mol. Its IUPAC name is 4-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)benzene-1,3-diol.

Molecular Properties

Compound Name4-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)benzene-1,3-diol
PubChem CID3152677
Molecular FormulaC20H16N2O3S
Molecular Weight364.43 g/mol
Exact Mass364.09
IUPAC Name4-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)benzene-1,3-diol
SMILESOc1ccc(C2Oc3ccccc3C3CC(c4cccs4)=NN32)c(O)c1
InChIInChI=1S/C20H16N2O3S/c23-12-7-8-14(17(24)10-12)20-22-16(13-4-1-2-5-18(13)25-20)11-15(21-22)19-6-3-9-26-19/h1-10,16,20,23-24H,11H2
InChIKeyYTFJVBNKQOIEKG-UHFFFAOYSA-N
XLogP4.40
TPSA65.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-(4-Methoxyphenyl)-5-(2-thienyl)-1,10B-dihydropyrazolo(1,5-C)(1,3)benzoxazine
CID 3121935
5-(3-methoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3900407
4-Phenyl-2-thiophen-2-yl-1,9b-dihydro-5-oxa-3,3a-diaza-cyclopenta[a]naphthalene
CID 3121948
7-methoxy-5-(4-methoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 4279144
5-(2-Methoxyphenyl)-2-(2-thienyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
CID 4551439
2-Ethoxy-6-[2-(thiophen-2-yl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenol
CID 2922210
2-Thien-2-yl-1,10b-dihydrospiro(pyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane)
CID 3121939
2-Methoxy-5-[2-(thiophen-2-yl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenol
CID 3538351
2-(Thiophen-2-yl)-5-(2,4,5-trimethoxyphenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
CID 4117829
2-[2-(Thiophen-2-yl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenol
CID 4117831
5-Ethyl-2-(thiophen-2-yl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
CID 4145615
2-Methoxy-6-[2-(thiophen-2-yl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenol
CID 4695255

Frequently Asked Questions

What is the IUPAC name of 4-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)benzene-1,3-diol?
The IUPAC name of 4-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)benzene-1,3-diol (CID 3152677) is 4-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)benzene-1,3-diol.
What is the SMILES notation for 4-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)benzene-1,3-diol?
The canonical SMILES for 4-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)benzene-1,3-diol is Oc1ccc(C2Oc3ccccc3C3CC(c4cccs4)=NN32)c(O)c1.
What is the InChIKey of 4-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)benzene-1,3-diol?
The InChIKey is YTFJVBNKQOIEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O3S/c23-12-7-8-14(17(24)10-12)20-22-16(13-4-1-2-5-18(13)25-20)11-15(21-22)19-6-3-9-26-19/h1-10,16,20,23-24H,11H2.
What are the key properties of 4-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)benzene-1,3-diol?
4-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)benzene-1,3-diol has a molecular weight of 364.43 g/mol, XLogP of 4.40, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)benzene-1,3-diol is sourced from PubChem (CID 3152677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).