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

C29H29NO9S3 — CID 4273567

IUPACtetramethyl 6'-but-2-enoyl-5',5',9'-trimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate
SMILESCC=CC(=O)N1c2ccc(C)cc2C2=C(SC(C(=O)OC)=C(C(=O)OC)C23SC(C(=O)OC)=C(C(=O)OC)S3)C1(C)C
InChIInChI=1S/C29H29NO9S3/c1-9-10-17(31)30-16-12-11-14(2)13-15(16)18-23(28(30,3)4)40-20(25(33)37-6)19(24(32)36-5)29(18)41-21(26(34)38-7)22(42-29)27(35)39-8/h9-13H,1-8H3
InChIKeyXVWGKXJVTOTBEZ-UHFFFAOYSA-N
MW631.75 g/mol
LogP4.49
Rot. Bonds5

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

tetramethyl 6'-but-2-enoyl-5',5',9'-trimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate (PubChem CID 4273567) has the molecular formula C29H29NO9S3 and a molecular weight of 631.75 g/mol. Its IUPAC name is tetramethyl 6'-but-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'-but-2-enoyl-5',5',9'-trimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate
PubChem CID4273567
Molecular FormulaC29H29NO9S3
Molecular Weight631.75 g/mol
Exact Mass631.10
IUPAC Nametetramethyl 6'-but-2-enoyl-5',5',9'-trimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate
SMILESCC=CC(=O)N1c2ccc(C)cc2C2=C(SC(C(=O)OC)=C(C(=O)OC)C23SC(C(=O)OC)=C(C(=O)OC)S3)C1(C)C
InChIInChI=1S/C29H29NO9S3/c1-9-10-17(31)30-16-12-11-14(2)13-15(16)18-23(28(30,3)4)40-20(25(33)37-6)19(24(32)36-5)29(18)41-21(26(34)38-7)22(42-29)27(35)39-8/h9-13H,1-8H3
InChIKeyXVWGKXJVTOTBEZ-UHFFFAOYSA-N
XLogP4.49
TPSA125.51 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.75
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tetramethyl 6'-but-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'-but-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'-but-2-enoyl-5',5',9'-trimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate (CID 4273567) is tetramethyl 6'-but-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'-but-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'-but-2-enoyl-5',5',9'-trimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate is CC=CC(=O)N1c2ccc(C)cc2C2=C(SC(C(=O)OC)=C(C(=O)OC)C23SC(C(=O)OC)=C(C(=O)OC)S3)C1(C)C.
What is the InChIKey of tetramethyl 6'-but-2-enoyl-5',5',9'-trimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
The InChIKey is XVWGKXJVTOTBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO9S3/c1-9-10-17(31)30-16-12-11-14(2)13-15(16)18-23(28(30,3)4)40-20(25(33)37-6)19(24(32)36-5)29(18)41-21(26(34)38-7)22(42-29)27(35)39-8/h9-13H,1-8H3.
What are the key properties of tetramethyl 6'-but-2-enoyl-5',5',9'-trimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
tetramethyl 6'-but-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 631.75 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl 6'-but-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 4273567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).