2-amino-5-[(5,6-dichloro-1,3-dioxoisoindol-2-yl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid

C17H12Cl2N2O5S — CID 22313854

IUPAC2-amino-5-[(5,6-dichloro-1,3-dioxoisoindol-2-yl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid
SMILESNc1sc2c(c1C(=O)O)CC(CN1C(=O)c3cc(Cl)c(Cl)cc3C1=O)OC2
InChIInChI=1S/C17H12Cl2N2O5S/c18-10-2-7-8(3-11(10)19)16(23)21(15(7)22)4-6-1-9-12(5-26-6)27-14(20)13(9)17(24)25/h2-3,6H,1,4-5,20H2,(H,24,25)
InChIKeyUICGYLWPGAAWMQ-UHFFFAOYSA-N
MW427.27 g/mol
LogP3.07
Rot. Bonds3

About 2-amino-5-[(5,6-dichloro-1,3-dioxoisoindol-2-yl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid

2-amino-5-[(5,6-dichloro-1,3-dioxoisoindol-2-yl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid (PubChem CID 22313854) has the molecular formula C17H12Cl2N2O5S and a molecular weight of 427.27 g/mol. Its IUPAC name is 2-amino-5-[(5,6-dichloro-1,3-dioxoisoindol-2-yl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid.

Molecular Properties

Compound Name2-amino-5-[(5,6-dichloro-1,3-dioxoisoindol-2-yl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid
PubChem CID22313854
Molecular FormulaC17H12Cl2N2O5S
Molecular Weight427.27 g/mol
Exact Mass425.98
IUPAC Name2-amino-5-[(5,6-dichloro-1,3-dioxoisoindol-2-yl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid
SMILESNc1sc2c(c1C(=O)O)CC(CN1C(=O)c3cc(Cl)c(Cl)cc3C1=O)OC2
InChIInChI=1S/C17H12Cl2N2O5S/c18-10-2-7-8(3-11(10)19)16(23)21(15(7)22)4-6-1-9-12(5-26-6)27-14(20)13(9)17(24)25/h2-3,6H,1,4-5,20H2,(H,24,25)
InChIKeyUICGYLWPGAAWMQ-UHFFFAOYSA-N
XLogP3.07
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.27
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(5,6-dichloro-1,3-dioxoisoindol-2-yl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid?
The IUPAC name of 2-amino-5-[(5,6-dichloro-1,3-dioxoisoindol-2-yl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid (CID 22313854) is 2-amino-5-[(5,6-dichloro-1,3-dioxoisoindol-2-yl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid.
What is the SMILES notation for 2-amino-5-[(5,6-dichloro-1,3-dioxoisoindol-2-yl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid?
The canonical SMILES for 2-amino-5-[(5,6-dichloro-1,3-dioxoisoindol-2-yl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid is Nc1sc2c(c1C(=O)O)CC(CN1C(=O)c3cc(Cl)c(Cl)cc3C1=O)OC2.
What is the InChIKey of 2-amino-5-[(5,6-dichloro-1,3-dioxoisoindol-2-yl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid?
The InChIKey is UICGYLWPGAAWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N2O5S/c18-10-2-7-8(3-11(10)19)16(23)21(15(7)22)4-6-1-9-12(5-26-6)27-14(20)13(9)17(24)25/h2-3,6H,1,4-5,20H2,(H,24,25).
What are the key properties of 2-amino-5-[(5,6-dichloro-1,3-dioxoisoindol-2-yl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid?
2-amino-5-[(5,6-dichloro-1,3-dioxoisoindol-2-yl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid has a molecular weight of 427.27 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(5,6-dichloro-1,3-dioxoisoindol-2-yl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid is sourced from PubChem (CID 22313854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).