methyl (2S)-5-amino-6-[(1,1-dioxothian-3-yl)amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate

C17H25N3O4S — CID 138479538

IUPACmethyl (2S)-5-amino-6-[(1,1-dioxothian-3-yl)amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOC(=O)N1c2ccc(NC3CCCS(=O)(=O)C3)c(N)c2CC[C@@H]1C
InChIInChI=1S/C17H25N3O4S/c1-11-5-6-13-15(20(11)17(21)24-2)8-7-14(16(13)18)19-12-4-3-9-25(22,23)10-12/h7-8,11-12,19H,3-6,9-10,18H2,1-2H3/t11-,12?/m0/s1
InChIKeyUDEOBVAMWAYQHI-PXYINDEMSA-N
MW367.47 g/mol
LogP2.17
Rot. Bonds2

About methyl (2S)-5-amino-6-[(1,1-dioxothian-3-yl)amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate

methyl (2S)-5-amino-6-[(1,1-dioxothian-3-yl)amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 138479538) has the molecular formula C17H25N3O4S and a molecular weight of 367.47 g/mol. Its IUPAC name is methyl (2S)-5-amino-6-[(1,1-dioxothian-3-yl)amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-5-amino-6-[(1,1-dioxothian-3-yl)amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID138479538
Molecular FormulaC17H25N3O4S
Molecular Weight367.47 g/mol
Exact Mass367.16
IUPAC Namemethyl (2S)-5-amino-6-[(1,1-dioxothian-3-yl)amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOC(=O)N1c2ccc(NC3CCCS(=O)(=O)C3)c(N)c2CC[C@@H]1C
InChIInChI=1S/C17H25N3O4S/c1-11-5-6-13-15(20(11)17(21)24-2)8-7-14(16(13)18)19-12-4-3-9-25(22,23)10-12/h7-8,11-12,19H,3-6,9-10,18H2,1-2H3/t11-,12?/m0/s1
InChIKeyUDEOBVAMWAYQHI-PXYINDEMSA-N
XLogP2.17
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2S)-5-amino-6-[(1,1-dioxothian-3-yl)amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate with MolForge

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Related Compounds

methyl (2S)-5-amino-6-[[(1R,3S)-3-methoxycarbonylcyclohexyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 138479386
methyl 5-amino-2-[(1,1-dioxothian-3-yl)amino]benzoate
CID 63924580
methyl (2S)-6-amino-2-methyl-5-nitro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 170328641
3-[(1,1-dioxothian-3-yl)amino]-4-methoxybenzamide
CID 63922418
N-(2-methyl-4-propan-2-yloxyphenyl)-1,1-dioxothian-3-amine
CID 63922032
2-bromo-1-N-(1,1-dioxothian-3-yl)benzene-1,4-diamine
CID 63923099
1-[5-[(1,1-dioxothian-3-yl)amino]-2,3-dihydroindol-1-yl]ethanone
CID 63911652
methyl 4-chloro-2-[(1,1-dioxothian-3-yl)amino]benzoate
CID 63911640
(2S)-6-[[(1R,3R)-3-methoxycarbonylcyclohexyl]amino]-2-methyl-5-nitro-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 138472677
methyl 3-[(1,1-dioxothiolan-3-yl)amino]-4-methylbenzoate
CID 60708633
methyl 6-[(Z)-3-amino-1-(methylideneamino)prop-1-en-2-yl]-5-cyclobutyloxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 163617369
2-[2-[(1,1-dioxothian-3-yl)amino]phenyl]sulfanylacetamide
CID 63922815

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-5-amino-6-[(1,1-dioxothian-3-yl)amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of methyl (2S)-5-amino-6-[(1,1-dioxothian-3-yl)amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (CID 138479538) is methyl (2S)-5-amino-6-[(1,1-dioxothian-3-yl)amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for methyl (2S)-5-amino-6-[(1,1-dioxothian-3-yl)amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for methyl (2S)-5-amino-6-[(1,1-dioxothian-3-yl)amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is COC(=O)N1c2ccc(NC3CCCS(=O)(=O)C3)c(N)c2CC[C@@H]1C.
What is the InChIKey of methyl (2S)-5-amino-6-[(1,1-dioxothian-3-yl)amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is UDEOBVAMWAYQHI-PXYINDEMSA-N. The full InChI is InChI=1S/C17H25N3O4S/c1-11-5-6-13-15(20(11)17(21)24-2)8-7-14(16(13)18)19-12-4-3-9-25(22,23)10-12/h7-8,11-12,19H,3-6,9-10,18H2,1-2H3/t11-,12?/m0/s1.
What are the key properties of methyl (2S)-5-amino-6-[(1,1-dioxothian-3-yl)amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
methyl (2S)-5-amino-6-[(1,1-dioxothian-3-yl)amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 367.47 g/mol, XLogP of 2.17, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-5-amino-6-[(1,1-dioxothian-3-yl)amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 138479538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).