ethyl 4-methyl-2-[[2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate

C20H19N3O5S2 — CID 3186988

IUPACethyl 4-methyl-2-[[2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2nc3cc4c(cc3cc2C)OCO4)nc1C
InChIInChI=1S/C20H19N3O5S2/c1-4-26-19(25)17-11(3)21-20(30-17)23-16(24)8-29-18-10(2)5-12-6-14-15(28-9-27-14)7-13(12)22-18/h5-7H,4,8-9H2,1-3H3,(H,21,23,24)
InChIKeyNPQQQGVCMCPFFR-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.94
Rot. Bonds6

About ethyl 4-methyl-2-[[2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate

ethyl 4-methyl-2-[[2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 3186988) has the molecular formula C20H19N3O5S2 and a molecular weight of 445.52 g/mol. Its IUPAC name is ethyl 4-methyl-2-[[2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[[2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate
PubChem CID3186988
Molecular FormulaC20H19N3O5S2
Molecular Weight445.52 g/mol
Exact Mass445.08
IUPAC Nameethyl 4-methyl-2-[[2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2nc3cc4c(cc3cc2C)OCO4)nc1C
InChIInChI=1S/C20H19N3O5S2/c1-4-26-19(25)17-11(3)21-20(30-17)23-16(24)8-29-18-10(2)5-12-6-14-15(28-9-27-14)7-13(12)22-18/h5-7H,4,8-9H2,1-3H3,(H,21,23,24)
InChIKeyNPQQQGVCMCPFFR-UHFFFAOYSA-N
XLogP3.94
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 4-methyl-2-[[2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]amino]acetate
CID 3186993
N-(2-ethoxyphenyl)-2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetamide
CID 1173474
2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetamide
CID 859501
2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 3208285
methyl 2-[[2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]amino]benzoate
CID 1173353
ethyl 2-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 7110088
N-(2,4-dimethoxyphenyl)-2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetamide
CID 1173456
2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-N-(2-phenylphenyl)acetamide
CID 1176252
2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 3208250
ethyl 4-methyl-2-[(2-quinolin-2-ylsulfanylacetyl)amino]-1,3-thiazole-5-carboxylate
CID 39773535
ethyl 2-[[2-[(4,5-dimethyl-1H-imidazol-2-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 16764764
ethyl 2-[2-[[2-(3,6,7-trimethylquinolin-2-yl)sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate
CID 1153272

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[[2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[[2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate (CID 3186988) is ethyl 4-methyl-2-[[2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[[2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[[2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)CSc2nc3cc4c(cc3cc2C)OCO4)nc1C.
What is the InChIKey of ethyl 4-methyl-2-[[2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is NPQQQGVCMCPFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5S2/c1-4-26-19(25)17-11(3)21-20(30-17)23-16(24)8-29-18-10(2)5-12-6-14-15(28-9-27-14)7-13(12)22-18/h5-7H,4,8-9H2,1-3H3,(H,21,23,24).
What are the key properties of ethyl 4-methyl-2-[[2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate?
ethyl 4-methyl-2-[[2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 445.52 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[[2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 3186988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).