ethyl 2-[4-(2'-amino-7-chloro-4,6-dimethoxy-8'-methyl-3,4',6'-trioxospiro[1-benzofuran-2,7'-5,8,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline]-5'-yl)phenoxy]-4-methyl-1,3-thiazole-5-carboxylate

C34H30ClN5O9S — CID 163041572

IUPACethyl 2-[4-(2'-amino-7-chloro-4,6-dimethoxy-8'-methyl-3,4',6'-trioxospiro[1-benzofuran-2,7'-5,8,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline]-5'-yl)phenoxy]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Oc2ccc(C3C4=C(CC(C)C5(Oc6c(Cl)c(OC)cc(OC)c6C5=O)C4=O)Nc4nc(N)[nH]c(=O)c43)cc2)nc1C
InChIInChI=1S/C34H30ClN5O9S/c1-6-47-31(44)26-14(3)37-33(50-26)48-16-9-7-15(8-10-16)20-21-17(38-29-23(20)30(43)40-32(36)39-29)11-13(2)34(27(21)41)28(42)22-18(45-4)12-19(46-5)24(35)25(22)49-34/h7-10,12-13,20H,6,11H2,1-5H3,(H4,36,38,39,40,43)
InChIKeyLFYINSNMIJQCDD-UHFFFAOYSA-N
MW720.16 g/mol
LogP5.19
Rot. Bonds7

About ethyl 2-[4-(2'-amino-7-chloro-4,6-dimethoxy-8'-methyl-3,4',6'-trioxospiro[1-benzofuran-2,7'-5,8,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline]-5'-yl)phenoxy]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[4-(2'-amino-7-chloro-4,6-dimethoxy-8'-methyl-3,4',6'-trioxospiro[1-benzofuran-2,7'-5,8,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline]-5'-yl)phenoxy]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 163041572) has the molecular formula C34H30ClN5O9S and a molecular weight of 720.16 g/mol. Its IUPAC name is ethyl 2-[4-(2'-amino-7-chloro-4,6-dimethoxy-8'-methyl-3,4',6'-trioxospiro[1-benzofuran-2,7'-5,8,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline]-5'-yl)phenoxy]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(2'-amino-7-chloro-4,6-dimethoxy-8'-methyl-3,4',6'-trioxospiro[1-benzofuran-2,7'-5,8,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline]-5'-yl)phenoxy]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID163041572
Molecular FormulaC34H30ClN5O9S
Molecular Weight720.16 g/mol
Exact Mass719.15
IUPAC Nameethyl 2-[4-(2'-amino-7-chloro-4,6-dimethoxy-8'-methyl-3,4',6'-trioxospiro[1-benzofuran-2,7'-5,8,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline]-5'-yl)phenoxy]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Oc2ccc(C3C4=C(CC(C)C5(Oc6c(Cl)c(OC)cc(OC)c6C5=O)C4=O)Nc4nc(N)[nH]c(=O)c43)cc2)nc1C
InChIInChI=1S/C34H30ClN5O9S/c1-6-47-31(44)26-14(3)37-33(50-26)48-16-9-7-15(8-10-16)20-21-17(38-29-23(20)30(43)40-32(36)39-29)11-13(2)34(27(21)41)28(42)22-18(45-4)12-19(46-5)24(35)25(22)49-34/h7-10,12-13,20H,6,11H2,1-5H3,(H4,36,38,39,40,43)
InChIKeyLFYINSNMIJQCDD-UHFFFAOYSA-N
XLogP5.19
TPSA194.05 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500720.16
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 2-[4-(2'-amino-7-chloro-4,6-dimethoxy-8'-methyl-3,4',6'-trioxospiro[1-benzofuran-2,7'-5,8,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline]-5'-yl)phenoxy]-4-methyl-1,3-thiazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(2'-amino-7-chloro-4,6-dimethoxy-8'-methyl-3,4',6'-trioxospiro[1-benzofuran-2,7'-5,8,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline]-5'-yl)phenoxy]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[4-(2'-amino-7-chloro-4,6-dimethoxy-8'-methyl-3,4',6'-trioxospiro[1-benzofuran-2,7'-5,8,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline]-5'-yl)phenoxy]-4-methyl-1,3-thiazole-5-carboxylate (CID 163041572) is ethyl 2-[4-(2'-amino-7-chloro-4,6-dimethoxy-8'-methyl-3,4',6'-trioxospiro[1-benzofuran-2,7'-5,8,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline]-5'-yl)phenoxy]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[4-(2'-amino-7-chloro-4,6-dimethoxy-8'-methyl-3,4',6'-trioxospiro[1-benzofuran-2,7'-5,8,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline]-5'-yl)phenoxy]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[4-(2'-amino-7-chloro-4,6-dimethoxy-8'-methyl-3,4',6'-trioxospiro[1-benzofuran-2,7'-5,8,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline]-5'-yl)phenoxy]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Oc2ccc(C3C4=C(CC(C)C5(Oc6c(Cl)c(OC)cc(OC)c6C5=O)C4=O)Nc4nc(N)[nH]c(=O)c43)cc2)nc1C.
What is the InChIKey of ethyl 2-[4-(2'-amino-7-chloro-4,6-dimethoxy-8'-methyl-3,4',6'-trioxospiro[1-benzofuran-2,7'-5,8,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline]-5'-yl)phenoxy]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is LFYINSNMIJQCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30ClN5O9S/c1-6-47-31(44)26-14(3)37-33(50-26)48-16-9-7-15(8-10-16)20-21-17(38-29-23(20)30(43)40-32(36)39-29)11-13(2)34(27(21)41)28(42)22-18(45-4)12-19(46-5)24(35)25(22)49-34/h7-10,12-13,20H,6,11H2,1-5H3,(H4,36,38,39,40,43).
What are the key properties of ethyl 2-[4-(2'-amino-7-chloro-4,6-dimethoxy-8'-methyl-3,4',6'-trioxospiro[1-benzofuran-2,7'-5,8,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline]-5'-yl)phenoxy]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[4-(2'-amino-7-chloro-4,6-dimethoxy-8'-methyl-3,4',6'-trioxospiro[1-benzofuran-2,7'-5,8,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline]-5'-yl)phenoxy]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 720.16 g/mol, XLogP of 5.19, 7 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(2'-amino-7-chloro-4,6-dimethoxy-8'-methyl-3,4',6'-trioxospiro[1-benzofuran-2,7'-5,8,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline]-5'-yl)phenoxy]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 163041572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).