1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone

C22H19N5O2S2 — CID 41182902

IUPAC1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone
SMILESO=C(CSc1nnnn1Cc1cccs1)N1c2ccccc2OC[C@@H]1c1ccccc1
InChIInChI=1S/C22H19N5O2S2/c28-21(15-31-22-23-24-25-26(22)13-17-9-6-12-30-17)27-18-10-4-5-11-20(18)29-14-19(27)16-7-2-1-3-8-16/h1-12,19H,13-15H2/t19-/m1/s1
InChIKeyTZAAFEJCXSBKMS-LJQANCHMSA-N
MW449.56 g/mol
LogP4.04
Rot. Bonds6

About 1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone

1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone (PubChem CID 41182902) has the molecular formula C22H19N5O2S2 and a molecular weight of 449.56 g/mol. Its IUPAC name is 1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone.

Molecular Properties

Compound Name1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone
PubChem CID41182902
Molecular FormulaC22H19N5O2S2
Molecular Weight449.56 g/mol
Exact Mass449.10
IUPAC Name1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone
SMILESO=C(CSc1nnnn1Cc1cccs1)N1c2ccccc2OC[C@@H]1c1ccccc1
InChIInChI=1S/C22H19N5O2S2/c28-21(15-31-22-23-24-25-26(22)13-17-9-6-12-30-17)27-18-10-4-5-11-20(18)29-14-19(27)16-7-2-1-3-8-16/h1-12,19H,13-15H2/t19-/m1/s1
InChIKeyTZAAFEJCXSBKMS-LJQANCHMSA-N
XLogP4.04
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 41215320
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 40891279
1-(2,3-dihydroindol-1-yl)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone
CID 9206940
2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 40891511
2-(2-bromophenyl)sulfanyl-1-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 18272208
2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 29440268
2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 40949982
2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 40987077
1-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 18192066
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone
CID 41113139
[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 24653693
1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 40987273

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone?
The IUPAC name of 1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone (CID 41182902) is 1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone.
What is the SMILES notation for 1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone?
The canonical SMILES for 1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone is O=C(CSc1nnnn1Cc1cccs1)N1c2ccccc2OC[C@@H]1c1ccccc1.
What is the InChIKey of 1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone?
The InChIKey is TZAAFEJCXSBKMS-LJQANCHMSA-N. The full InChI is InChI=1S/C22H19N5O2S2/c28-21(15-31-22-23-24-25-26(22)13-17-9-6-12-30-17)27-18-10-4-5-11-20(18)29-14-19(27)16-7-2-1-3-8-16/h1-12,19H,13-15H2/t19-/m1/s1.
What are the key properties of 1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone?
1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone has a molecular weight of 449.56 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone is sourced from PubChem (CID 41182902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).