tetramethyl 6'-[3-(4-methoxyphenyl)prop-2-enoyl]-5',5',9'-trimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate

C35H33NO10S3 — CID 3109784

IUPACtetramethyl 6'-[3-(4-methoxyphenyl)prop-2-enoyl]-5',5',9'-trimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)SC1=C2c2cc(C)ccc2N(C(=O)C=Cc2ccc(OC)cc2)C1(C)C
InChIInChI=1S/C35H33NO10S3/c1-18-9-15-22-21(17-18)24-29(34(2,3)36(22)23(37)16-12-19-10-13-20(42-4)14-11-19)47-26(31(39)44-6)25(30(38)43-5)35(24)48-27(32(40)45-7)28(49-35)33(41)46-8/h9-17H,1-8H3
InChIKeyDVKBSCUMQAGKGE-UHFFFAOYSA-N
MW723.85 g/mol
LogP5.63
Rot. Bonds7

About tetramethyl 6'-[3-(4-methoxyphenyl)prop-2-enoyl]-5',5',9'-trimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate

tetramethyl 6'-[3-(4-methoxyphenyl)prop-2-enoyl]-5',5',9'-trimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate (PubChem CID 3109784) has the molecular formula C35H33NO10S3 and a molecular weight of 723.85 g/mol. Its IUPAC name is tetramethyl 6'-[3-(4-methoxyphenyl)prop-2-enoyl]-5',5',9'-trimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl 6'-[3-(4-methoxyphenyl)prop-2-enoyl]-5',5',9'-trimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate
PubChem CID3109784
Molecular FormulaC35H33NO10S3
Molecular Weight723.85 g/mol
Exact Mass723.13
IUPAC Nametetramethyl 6'-[3-(4-methoxyphenyl)prop-2-enoyl]-5',5',9'-trimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)SC1=C2c2cc(C)ccc2N(C(=O)C=Cc2ccc(OC)cc2)C1(C)C
InChIInChI=1S/C35H33NO10S3/c1-18-9-15-22-21(17-18)24-29(34(2,3)36(22)23(37)16-12-19-10-13-20(42-4)14-11-19)47-26(31(39)44-6)25(30(38)43-5)35(24)48-27(32(40)45-7)28(49-35)33(41)46-8/h9-17H,1-8H3
InChIKeyDVKBSCUMQAGKGE-UHFFFAOYSA-N
XLogP5.63
TPSA134.74 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500723.85
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tetramethyl 6'-[3-(4-methoxyphenyl)prop-2-enoyl]-5',5',9'-trimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tetramethyl 6'-[3-(4-methoxyphenyl)prop-2-enoyl]-5',5',9'-trimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
The IUPAC name of tetramethyl 6'-[3-(4-methoxyphenyl)prop-2-enoyl]-5',5',9'-trimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate (CID 3109784) is tetramethyl 6'-[3-(4-methoxyphenyl)prop-2-enoyl]-5',5',9'-trimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate.
What is the SMILES notation for tetramethyl 6'-[3-(4-methoxyphenyl)prop-2-enoyl]-5',5',9'-trimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
The canonical SMILES for tetramethyl 6'-[3-(4-methoxyphenyl)prop-2-enoyl]-5',5',9'-trimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate is COC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)SC1=C2c2cc(C)ccc2N(C(=O)C=Cc2ccc(OC)cc2)C1(C)C.
What is the InChIKey of tetramethyl 6'-[3-(4-methoxyphenyl)prop-2-enoyl]-5',5',9'-trimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
The InChIKey is DVKBSCUMQAGKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33NO10S3/c1-18-9-15-22-21(17-18)24-29(34(2,3)36(22)23(37)16-12-19-10-13-20(42-4)14-11-19)47-26(31(39)44-6)25(30(38)43-5)35(24)48-27(32(40)45-7)28(49-35)33(41)46-8/h9-17H,1-8H3.
What are the key properties of tetramethyl 6'-[3-(4-methoxyphenyl)prop-2-enoyl]-5',5',9'-trimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
tetramethyl 6'-[3-(4-methoxyphenyl)prop-2-enoyl]-5',5',9'-trimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate has a molecular weight of 723.85 g/mol, XLogP of 5.63, 7 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl 6'-[3-(4-methoxyphenyl)prop-2-enoyl]-5',5',9'-trimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate is sourced from PubChem (CID 3109784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).