4-cyano-3,4-dihydro-2H-thieno[3,2-g]chromene-7-carboxylic acid;methyl 4-cyano-3,4-dihydro-2H-thieno[3,2-g]chromene-7-carboxylate

C27H20N2O6S2 — CID 158109994

About 4-cyano-3,4-dihydro-2H-thieno[3,2-g]chromene-7-carboxylic acid;methyl 4-cyano-3,4-dihydro-2H-thieno[3,2-g]chromene-7-carboxylate

4-cyano-3,4-dihydro-2H-thieno[3,2-g]chromene-7-carboxylic acid;methyl 4-cyano-3,4-dihydro-2H-thieno[3,2-g]chromene-7-carboxylate (PubChem CID 158109994) has the molecular formula C27H20N2O6S2 and a molecular weight of 532.60 g/mol. Its IUPAC name is 4-cyano-3,4-dihydro-2H-thieno[3,2-g]chromene-7-carboxylic acid;methyl 4-cyano-3,4-dihydro-2H-thieno[3,2-g]chromene-7-carboxylate.

Molecular Properties

• Compound Name: 4-cyano-3,4-dihydro-2H-thieno[3,2-g]chromene-7-carboxylic acid;methyl 4-cyano-3,4-dihydro-2H-thieno[3,2-g]chromene-7-carboxylate
• PubChem CID: 158109994
• Molecular Formula: C27H20N2O6S2
• Molecular Weight: 532.60 g/mol
• Exact Mass: 532.08
• IUPAC Name: 4-cyano-3,4-dihydro-2H-thieno[3,2-g]chromene-7-carboxylic acid;methyl 4-cyano-3,4-dihydro-2H-thieno[3,2-g]chromene-7-carboxylate
• SMILES: COC(=O)c1cc2cc3c(cc2s1)OCCC3C#N.N#CC1CCOc2cc3sc(C(=O)O)cc3cc21
• InChI: InChI=1S/C14H11NO3S.C13H9NO3S/c1-17-14(16)13-5-9-4-10-8(7-15)2-3-18-11(10)6-12(9)19-13;14-6-7-1-2-17-10-5-11-8(3-9(7)10)4-12(18-11)13(15)16/h4-6,8H,2-3H2,1H3;3-5,7H,1-2H2,(H,15,16)
• InChIKey: FQHQDYQOISRURM-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 129.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.60
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-cyano-3,4-dihydro-2H-thieno[3,2-g]chromene-7-carboxylic acid;methyl 4-cyano-3,4-dihydro-2H-thieno[3,2-g]chromene-7-carboxylate?

The IUPAC name of 4-cyano-3,4-dihydro-2H-thieno[3,2-g]chromene-7-carboxylic acid;methyl 4-cyano-3,4-dihydro-2H-thieno[3,2-g]chromene-7-carboxylate (CID 158109994) is 4-cyano-3,4-dihydro-2H-thieno[3,2-g]chromene-7-carboxylic acid;methyl 4-cyano-3,4-dihydro-2H-thieno[3,2-g]chromene-7-carboxylate.

What is the SMILES notation for 4-cyano-3,4-dihydro-2H-thieno[3,2-g]chromene-7-carboxylic acid;methyl 4-cyano-3,4-dihydro-2H-thieno[3,2-g]chromene-7-carboxylate?

The canonical SMILES for 4-cyano-3,4-dihydro-2H-thieno[3,2-g]chromene-7-carboxylic acid;methyl 4-cyano-3,4-dihydro-2H-thieno[3,2-g]chromene-7-carboxylate is COC(=O)c1cc2cc3c(cc2s1)OCCC3C#N.N#CC1CCOc2cc3sc(C(=O)O)cc3cc21.

What is the InChIKey of 4-cyano-3,4-dihydro-2H-thieno[3,2-g]chromene-7-carboxylic acid;methyl 4-cyano-3,4-dihydro-2H-thieno[3,2-g]chromene-7-carboxylate?

The InChIKey is FQHQDYQOISRURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO3S.C13H9NO3S/c1-17-14(16)13-5-9-4-10-8(7-15)2-3-18-11(10)6-12(9)19-13;14-6-7-1-2-17-10-5-11-8(3-9(7)10)4-12(18-11)13(15)16/h4-6,8H,2-3H2,1H3;3-5,7H,1-2H2,(H,15,16).

What are the key properties of 4-cyano-3,4-dihydro-2H-thieno[3,2-g]chromene-7-carboxylic acid;methyl 4-cyano-3,4-dihydro-2H-thieno[3,2-g]chromene-7-carboxylate?

4-cyano-3,4-dihydro-2H-thieno[3,2-g]chromene-7-carboxylic acid;methyl 4-cyano-3,4-dihydro-2H-thieno[3,2-g]chromene-7-carboxylate has a molecular weight of 532.60 g/mol, XLogP of 6.07, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyano-3,4-dihydro-2H-thieno[3,2-g]chromene-7-carboxylic acid;methyl 4-cyano-3,4-dihydro-2H-thieno[3,2-g]chromene-7-carboxylate is sourced from PubChem (CID 158109994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).