4-[4-[(6-ethyl-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]thiophene-2-carbonitrile

C20H17N3O3S2 — CID 52932829

IUPAC4-[4-[(6-ethyl-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]thiophene-2-carbonitrile
SMILESCCc1ccc(S(=O)(=O)N2CCOc3ccc(-c4csc(C#N)c4)cc32)cn1
InChIInChI=1S/C20H17N3O3S2/c1-2-16-4-5-18(12-22-16)28(24,25)23-7-8-26-20-6-3-14(10-19(20)23)15-9-17(11-21)27-13-15/h3-6,9-10,12-13H,2,7-8H2,1H3
InChIKeyFMWIQTJUPBXLFO-UHFFFAOYSA-N
MW411.51 g/mol
LogP3.83
Rot. Bonds4

About 4-[4-[(6-ethyl-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]thiophene-2-carbonitrile

4-[4-[(6-ethyl-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]thiophene-2-carbonitrile (PubChem CID 52932829) has the molecular formula C20H17N3O3S2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 4-[4-[(6-ethyl-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name4-[4-[(6-ethyl-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]thiophene-2-carbonitrile
PubChem CID52932829
Molecular FormulaC20H17N3O3S2
Molecular Weight411.51 g/mol
Exact Mass411.07
IUPAC Name4-[4-[(6-ethyl-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]thiophene-2-carbonitrile
SMILESCCc1ccc(S(=O)(=O)N2CCOc3ccc(-c4csc(C#N)c4)cc32)cn1
InChIInChI=1S/C20H17N3O3S2/c1-2-16-4-5-18(12-22-16)28(24,25)23-7-8-26-20-6-3-14(10-19(20)23)15-9-17(11-21)27-13-15/h3-6,9-10,12-13H,2,7-8H2,1H3
InChIKeyFMWIQTJUPBXLFO-UHFFFAOYSA-N
XLogP3.83
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(6-ethyl-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]thiophene-2-carbonitrile?
The IUPAC name of 4-[4-[(6-ethyl-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]thiophene-2-carbonitrile (CID 52932829) is 4-[4-[(6-ethyl-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]thiophene-2-carbonitrile.
What is the SMILES notation for 4-[4-[(6-ethyl-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]thiophene-2-carbonitrile?
The canonical SMILES for 4-[4-[(6-ethyl-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]thiophene-2-carbonitrile is CCc1ccc(S(=O)(=O)N2CCOc3ccc(-c4csc(C#N)c4)cc32)cn1.
What is the InChIKey of 4-[4-[(6-ethyl-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]thiophene-2-carbonitrile?
The InChIKey is FMWIQTJUPBXLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3S2/c1-2-16-4-5-18(12-22-16)28(24,25)23-7-8-26-20-6-3-14(10-19(20)23)15-9-17(11-21)27-13-15/h3-6,9-10,12-13H,2,7-8H2,1H3.
What are the key properties of 4-[4-[(6-ethyl-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]thiophene-2-carbonitrile?
4-[4-[(6-ethyl-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]thiophene-2-carbonitrile has a molecular weight of 411.51 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(6-ethyl-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]thiophene-2-carbonitrile is sourced from PubChem (CID 52932829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).