ethyl 2-[5-[4-methyl-8-(4-methylpiperidin-1-yl)sulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl]-1,3,4-thiadiazol-2-yl]acetate

C24H25N5O6S2 — CID 70342624

IUPACethyl 2-[5-[4-methyl-8-(4-methylpiperidin-1-yl)sulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl]-1,3,4-thiadiazol-2-yl]acetate
SMILESCCOC(=O)Cc1nnc(N2C(=O)c3c(C)nc4ccc(S(=O)(=O)N5CCC(C)CC5)cc4c3C2=O)s1
InChIInChI=1S/C24H25N5O6S2/c1-4-35-19(30)12-18-26-27-24(36-18)29-22(31)20-14(3)25-17-6-5-15(11-16(17)21(20)23(29)32)37(33,34)28-9-7-13(2)8-10-28/h5-6,11,13H,4,7-10,12H2,1-3H3
InChIKeyVIQHFTDDCILCNT-UHFFFAOYSA-N
MW543.63 g/mol
LogP2.72
Rot. Bonds6

About ethyl 2-[5-[4-methyl-8-(4-methylpiperidin-1-yl)sulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl]-1,3,4-thiadiazol-2-yl]acetate

ethyl 2-[5-[4-methyl-8-(4-methylpiperidin-1-yl)sulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl]-1,3,4-thiadiazol-2-yl]acetate (PubChem CID 70342624) has the molecular formula C24H25N5O6S2 and a molecular weight of 543.63 g/mol. Its IUPAC name is ethyl 2-[5-[4-methyl-8-(4-methylpiperidin-1-yl)sulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl]-1,3,4-thiadiazol-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[4-methyl-8-(4-methylpiperidin-1-yl)sulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl]-1,3,4-thiadiazol-2-yl]acetate
PubChem CID70342624
Molecular FormulaC24H25N5O6S2
Molecular Weight543.63 g/mol
Exact Mass543.12
IUPAC Nameethyl 2-[5-[4-methyl-8-(4-methylpiperidin-1-yl)sulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl]-1,3,4-thiadiazol-2-yl]acetate
SMILESCCOC(=O)Cc1nnc(N2C(=O)c3c(C)nc4ccc(S(=O)(=O)N5CCC(C)CC5)cc4c3C2=O)s1
InChIInChI=1S/C24H25N5O6S2/c1-4-35-19(30)12-18-26-27-24(36-18)29-22(31)20-14(3)25-17-6-5-15(11-16(17)21(20)23(29)32)37(33,34)28-9-7-13(2)8-10-28/h5-6,11,13H,4,7-10,12H2,1-3H3
InChIKeyVIQHFTDDCILCNT-UHFFFAOYSA-N
XLogP2.72
TPSA139.73 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.63
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 2-[5-[4-methyl-8-(4-methylpiperidin-1-yl)sulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl]-1,3,4-thiadiazol-2-yl]acetate with MolForge

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Related Compounds

ethyl 2-[[2-[6-(4-methylpiperidin-1-yl)sulfonyl-4-oxoquinazolin-3-yl]acetyl]amino]acetate
CID 3245220
2-(1-acetyl-3,5-dimethylpyrazol-4-yl)-4-methyl-8-morpholin-4-ylsulfonylpyrrolo[3,4-c]quinoline-1,3-dione
CID 11684705
4-methyl-2-[(2-methylpropan-2-yl)oxy]-8-morpholin-4-ylsulfonylpyrrolo[3,4-c]quinoline-1,3-dione
CID 11495745
ethyl (3S)-1-[6-(4-methylpiperidin-1-yl)sulfonylquinolin-2-yl]piperidine-3-carboxylate
CID 92886996
6-(4-methylpiperidin-1-yl)sulfonyl-2-pyridin-2-ylquinoline-4-carboxylic acid
CID 70343200
ethyl 3-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-2-oxopropanoate;4-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine
CID 158733620
N-(3-methoxypropyl)-6-(4-methylpiperidin-1-yl)sulfonyl-2-thiophen-2-ylquinoline-4-carboxamide
CID 70343236
2-[4-methyl-6-(4-methylpiperidin-1-yl)sulfonylquinolin-2-yl]sulfanyl-N-phenylacetamide
CID 46367228
ethyl 4-[[6-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-1-prop-2-enylquinoline-3-carbonyl]amino]piperidine-1-carboxylate
CID 46255165
ethyl 2-[2-[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate
CID 43941705
2-methyl-6-(4-methylpiperidin-1-yl)sulfonyl-1,3-benzoxazole
CID 110759784
1,2-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzimidazole
CID 110760379

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[4-methyl-8-(4-methylpiperidin-1-yl)sulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl]-1,3,4-thiadiazol-2-yl]acetate?
The IUPAC name of ethyl 2-[5-[4-methyl-8-(4-methylpiperidin-1-yl)sulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl]-1,3,4-thiadiazol-2-yl]acetate (CID 70342624) is ethyl 2-[5-[4-methyl-8-(4-methylpiperidin-1-yl)sulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl]-1,3,4-thiadiazol-2-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[4-methyl-8-(4-methylpiperidin-1-yl)sulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl]-1,3,4-thiadiazol-2-yl]acetate?
The canonical SMILES for ethyl 2-[5-[4-methyl-8-(4-methylpiperidin-1-yl)sulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl]-1,3,4-thiadiazol-2-yl]acetate is CCOC(=O)Cc1nnc(N2C(=O)c3c(C)nc4ccc(S(=O)(=O)N5CCC(C)CC5)cc4c3C2=O)s1.
What is the InChIKey of ethyl 2-[5-[4-methyl-8-(4-methylpiperidin-1-yl)sulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl]-1,3,4-thiadiazol-2-yl]acetate?
The InChIKey is VIQHFTDDCILCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O6S2/c1-4-35-19(30)12-18-26-27-24(36-18)29-22(31)20-14(3)25-17-6-5-15(11-16(17)21(20)23(29)32)37(33,34)28-9-7-13(2)8-10-28/h5-6,11,13H,4,7-10,12H2,1-3H3.
What are the key properties of ethyl 2-[5-[4-methyl-8-(4-methylpiperidin-1-yl)sulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl]-1,3,4-thiadiazol-2-yl]acetate?
ethyl 2-[5-[4-methyl-8-(4-methylpiperidin-1-yl)sulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl]-1,3,4-thiadiazol-2-yl]acetate has a molecular weight of 543.63 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[4-methyl-8-(4-methylpiperidin-1-yl)sulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl]-1,3,4-thiadiazol-2-yl]acetate is sourced from PubChem (CID 70342624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).