1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone

C18H23N5O4S2 — CID 41061350

IUPAC1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone
SMILESCS(=O)(=O)N1CCCc2cc(C(=O)CSc3nnnn3C[C@@H]3CCCO3)ccc21
InChIInChI=1S/C18H23N5O4S2/c1-29(25,26)23-8-2-4-13-10-14(6-7-16(13)23)17(24)12-28-18-19-20-21-22(18)11-15-5-3-9-27-15/h6-7,10,15H,2-5,8-9,11-12H2,1H3/t15-/m0/s1
InChIKeyGPRMPSADIQPKDN-HNNXBMFYSA-N
MW437.55 g/mol
LogP1.54
Rot. Bonds7

About 1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone

1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone (PubChem CID 41061350) has the molecular formula C18H23N5O4S2 and a molecular weight of 437.55 g/mol. Its IUPAC name is 1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone
PubChem CID41061350
Molecular FormulaC18H23N5O4S2
Molecular Weight437.55 g/mol
Exact Mass437.12
IUPAC Name1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone
SMILESCS(=O)(=O)N1CCCc2cc(C(=O)CSc3nnnn3C[C@@H]3CCCO3)ccc21
InChIInChI=1S/C18H23N5O4S2/c1-29(25,26)23-8-2-4-13-10-14(6-7-16(13)23)17(24)12-28-18-19-20-21-22(18)11-15-5-3-9-27-15/h6-7,10,15H,2-5,8-9,11-12H2,1H3/t15-/m0/s1
InChIKeyGPRMPSADIQPKDN-HNNXBMFYSA-N
XLogP1.54
TPSA107.28 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylethanone
CID 55996768
1-(3-fluoro-4-methoxyphenyl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylethanone
CID 18099029
2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanyl-1-(4-propan-2-yloxyphenyl)ethanone
CID 52511255
2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)ethanone
CID 40772318
2-(2-methylphenyl)sulfanyl-1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)ethanone
CID 52728116
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylethanone
CID 24653172
2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)ethanone
CID 29403720
1-(2-methoxy-5-methylphenyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone
CID 94797823
3-ethyl-2-[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 29390402
1-(azepan-1-yl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylethanone
CID 127667265
N-benzhydryl-N-methyl-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 46672976
N-methyl-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 51259223

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone?
The IUPAC name of 1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone (CID 41061350) is 1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone.
What is the SMILES notation for 1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone?
The canonical SMILES for 1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone is CS(=O)(=O)N1CCCc2cc(C(=O)CSc3nnnn3C[C@@H]3CCCO3)ccc21.
What is the InChIKey of 1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone?
The InChIKey is GPRMPSADIQPKDN-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H23N5O4S2/c1-29(25,26)23-8-2-4-13-10-14(6-7-16(13)23)17(24)12-28-18-19-20-21-22(18)11-15-5-3-9-27-15/h6-7,10,15H,2-5,8-9,11-12H2,1H3/t15-/m0/s1.
What are the key properties of 1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone?
1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone has a molecular weight of 437.55 g/mol, XLogP of 1.54, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone is sourced from PubChem (CID 41061350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).