5-[4-[(1-methyl-2-oxo-3H-indol-5-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]thiophene-2-carbonitrile

C22H17N3O4S2 — CID 66563599

IUPAC5-[4-[(1-methyl-2-oxo-3H-indol-5-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]thiophene-2-carbonitrile
SMILESCN1C(=O)Cc2cc(S(=O)(=O)N3CCOc4ccc(-c5ccc(C#N)s5)cc43)ccc21
InChIInChI=1S/C22H17N3O4S2/c1-24-18-5-4-17(10-15(18)12-22(24)26)31(27,28)25-8-9-29-20-6-2-14(11-19(20)25)21-7-3-16(13-23)30-21/h2-7,10-11H,8-9,12H2,1H3
InChIKeyXADAZBFYZMUOQT-UHFFFAOYSA-N
MW451.53 g/mol
LogP3.39
Rot. Bonds3

About 5-[4-[(1-methyl-2-oxo-3H-indol-5-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]thiophene-2-carbonitrile

5-[4-[(1-methyl-2-oxo-3H-indol-5-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]thiophene-2-carbonitrile (PubChem CID 66563599) has the molecular formula C22H17N3O4S2 and a molecular weight of 451.53 g/mol. Its IUPAC name is 5-[4-[(1-methyl-2-oxo-3H-indol-5-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[4-[(1-methyl-2-oxo-3H-indol-5-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]thiophene-2-carbonitrile
PubChem CID66563599
Molecular FormulaC22H17N3O4S2
Molecular Weight451.53 g/mol
Exact Mass451.07
IUPAC Name5-[4-[(1-methyl-2-oxo-3H-indol-5-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]thiophene-2-carbonitrile
SMILESCN1C(=O)Cc2cc(S(=O)(=O)N3CCOc4ccc(-c5ccc(C#N)s5)cc43)ccc21
InChIInChI=1S/C22H17N3O4S2/c1-24-18-5-4-17(10-15(18)12-22(24)26)31(27,28)25-8-9-29-20-6-2-14(11-19(20)25)21-7-3-16(13-23)30-21/h2-7,10-11H,8-9,12H2,1H3
InChIKeyXADAZBFYZMUOQT-UHFFFAOYSA-N
XLogP3.39
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(1-methyl-2-oxo-3H-indol-5-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]thiophene-2-carbonitrile?
The IUPAC name of 5-[4-[(1-methyl-2-oxo-3H-indol-5-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]thiophene-2-carbonitrile (CID 66563599) is 5-[4-[(1-methyl-2-oxo-3H-indol-5-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[4-[(1-methyl-2-oxo-3H-indol-5-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[4-[(1-methyl-2-oxo-3H-indol-5-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]thiophene-2-carbonitrile is CN1C(=O)Cc2cc(S(=O)(=O)N3CCOc4ccc(-c5ccc(C#N)s5)cc43)ccc21.
What is the InChIKey of 5-[4-[(1-methyl-2-oxo-3H-indol-5-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]thiophene-2-carbonitrile?
The InChIKey is XADAZBFYZMUOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O4S2/c1-24-18-5-4-17(10-15(18)12-22(24)26)31(27,28)25-8-9-29-20-6-2-14(11-19(20)25)21-7-3-16(13-23)30-21/h2-7,10-11H,8-9,12H2,1H3.
What are the key properties of 5-[4-[(1-methyl-2-oxo-3H-indol-5-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]thiophene-2-carbonitrile?
5-[4-[(1-methyl-2-oxo-3H-indol-5-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]thiophene-2-carbonitrile has a molecular weight of 451.53 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(1-methyl-2-oxo-3H-indol-5-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]thiophene-2-carbonitrile is sourced from PubChem (CID 66563599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).