1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylethanone

C16H19N5O3S2 — CID 55996768

IUPAC1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylethanone
SMILESC=CCn1nnnc1SCC(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O
InChIInChI=1S/C16H19N5O3S2/c1-3-8-20-16(17-18-19-20)25-11-15(22)13-6-7-14-12(10-13)5-4-9-21(14)26(2,23)24/h3,6-7,10H,1,4-5,8-9,11H2,2H3
InChIKeyBVDCOQLZQFCCKW-UHFFFAOYSA-N
MW393.49 g/mol
LogP1.55
Rot. Bonds7

About 1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylethanone

1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylethanone (PubChem CID 55996768) has the molecular formula C16H19N5O3S2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylethanone
PubChem CID55996768
Molecular FormulaC16H19N5O3S2
Molecular Weight393.49 g/mol
Exact Mass393.09
IUPAC Name1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylethanone
SMILESC=CCn1nnnc1SCC(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O
InChIInChI=1S/C16H19N5O3S2/c1-3-8-20-16(17-18-19-20)25-11-15(22)13-6-7-14-12(10-13)5-4-9-21(14)26(2,23)24/h3,6-7,10H,1,4-5,8-9,11H2,2H3
InChIKeyBVDCOQLZQFCCKW-UHFFFAOYSA-N
XLogP1.55
TPSA98.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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
1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone
CID 41061350
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
2-(2-methylphenyl)sulfanyl-1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)ethanone
CID 52728116
3-ethyl-2-[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 29390402
2-(1-prop-2-enyltetrazol-5-yl)sulfanyl-1-(4-propylphenyl)ethanone
CID 60563802
1-(4-butan-2-ylphenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylethanone
CID 60563837
3-ethyl-5,6-dimethyl-2-[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one
CID 29466192
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)ethanone
CID 29351616
N-[4-[2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetyl]phenyl]propanamide
CID 60564011
2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)ethanone
CID 55366524
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 4-ethylbenzoate
CID 46810302

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylethanone?
The IUPAC name of 1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylethanone (CID 55996768) is 1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylethanone.
What is the SMILES notation for 1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylethanone?
The canonical SMILES for 1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylethanone is C=CCn1nnnc1SCC(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O.
What is the InChIKey of 1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylethanone?
The InChIKey is BVDCOQLZQFCCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3S2/c1-3-8-20-16(17-18-19-20)25-11-15(22)13-6-7-14-12(10-13)5-4-9-21(14)26(2,23)24/h3,6-7,10H,1,4-5,8-9,11H2,2H3.
What are the key properties of 1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylethanone?
1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylethanone has a molecular weight of 393.49 g/mol, XLogP of 1.55, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylethanone is sourced from PubChem (CID 55996768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).