(9-chloro-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)-(4-methoxyphenyl)methanone

C22H17ClN2O3S — CID 23775513

IUPAC(9-chloro-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)C2Oc3ccc(Cl)cc3C3CC(c4cccs4)=NN23)cc1
InChIInChI=1S/C22H17ClN2O3S/c1-27-15-7-4-13(5-8-15)21(26)22-25-18(12-17(24-25)20-3-2-10-29-20)16-11-14(23)6-9-19(16)28-22/h2-11,18,22H,12H2,1H3
InChIKeyXGJJLPJHYUAXFG-UHFFFAOYSA-N
MW424.91 g/mol
LogP5.16
Rot. Bonds4

About (9-chloro-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)-(4-methoxyphenyl)methanone

(9-chloro-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)-(4-methoxyphenyl)methanone (PubChem CID 23775513) has the molecular formula C22H17ClN2O3S and a molecular weight of 424.91 g/mol. Its IUPAC name is (9-chloro-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name(9-chloro-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)-(4-methoxyphenyl)methanone
PubChem CID23775513
Molecular FormulaC22H17ClN2O3S
Molecular Weight424.91 g/mol
Exact Mass424.06
IUPAC Name(9-chloro-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)C2Oc3ccc(Cl)cc3C3CC(c4cccs4)=NN23)cc1
InChIInChI=1S/C22H17ClN2O3S/c1-27-15-7-4-13(5-8-15)21(26)22-25-18(12-17(24-25)20-3-2-10-29-20)16-11-14(23)6-9-19(16)28-22/h2-11,18,22H,12H2,1H3
InChIKeyXGJJLPJHYUAXFG-UHFFFAOYSA-N
XLogP5.16
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.91
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (9-chloro-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)-(4-methoxyphenyl)methanone?
The IUPAC name of (9-chloro-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)-(4-methoxyphenyl)methanone (CID 23775513) is (9-chloro-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)-(4-methoxyphenyl)methanone.
What is the SMILES notation for (9-chloro-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)-(4-methoxyphenyl)methanone?
The canonical SMILES for (9-chloro-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)-(4-methoxyphenyl)methanone is COc1ccc(C(=O)C2Oc3ccc(Cl)cc3C3CC(c4cccs4)=NN23)cc1.
What is the InChIKey of (9-chloro-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)-(4-methoxyphenyl)methanone?
The InChIKey is XGJJLPJHYUAXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O3S/c1-27-15-7-4-13(5-8-15)21(26)22-25-18(12-17(24-25)20-3-2-10-29-20)16-11-14(23)6-9-19(16)28-22/h2-11,18,22H,12H2,1H3.
What are the key properties of (9-chloro-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)-(4-methoxyphenyl)methanone?
(9-chloro-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)-(4-methoxyphenyl)methanone has a molecular weight of 424.91 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9-chloro-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)-(4-methoxyphenyl)methanone is sourced from PubChem (CID 23775513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).