8-[(7-methoxy-2-oxochromene-3-carbonyl)amino]-4-(2-methoxy-2-oxoethyl)-7-oxo-2-thiabicyclo[4.2.0]oct-4-ene-5-carboxylic acid

C22H19NO9S — CID 102317765

IUPAC8-[(7-methoxy-2-oxochromene-3-carbonyl)amino]-4-(2-methoxy-2-oxoethyl)-7-oxo-2-thiabicyclo[4.2.0]oct-4-ene-5-carboxylic acid
SMILESCOC(=O)CC1=C(C(=O)O)C2C(=O)C(NC(=O)c3cc4ccc(OC)cc4oc3=O)C2SC1
InChIInChI=1S/C22H19NO9S/c1-30-11-4-3-9-5-12(22(29)32-13(9)7-11)20(26)23-17-18(25)16-15(21(27)28)10(6-14(24)31-2)8-33-19(16)17/h3-5,7,16-17,19H,6,8H2,1-2H3,(H,23,26)(H,27,28)
InChIKeyKDNUIAYSBVHNJX-UHFFFAOYSA-N
MW473.46 g/mol
LogP1.16
Rot. Bonds6

About 8-[(7-methoxy-2-oxochromene-3-carbonyl)amino]-4-(2-methoxy-2-oxoethyl)-7-oxo-2-thiabicyclo[4.2.0]oct-4-ene-5-carboxylic acid

8-[(7-methoxy-2-oxochromene-3-carbonyl)amino]-4-(2-methoxy-2-oxoethyl)-7-oxo-2-thiabicyclo[4.2.0]oct-4-ene-5-carboxylic acid (PubChem CID 102317765) has the molecular formula C22H19NO9S and a molecular weight of 473.46 g/mol. Its IUPAC name is 8-[(7-methoxy-2-oxochromene-3-carbonyl)amino]-4-(2-methoxy-2-oxoethyl)-7-oxo-2-thiabicyclo[4.2.0]oct-4-ene-5-carboxylic acid.

Molecular Properties

Compound Name8-[(7-methoxy-2-oxochromene-3-carbonyl)amino]-4-(2-methoxy-2-oxoethyl)-7-oxo-2-thiabicyclo[4.2.0]oct-4-ene-5-carboxylic acid
PubChem CID102317765
Molecular FormulaC22H19NO9S
Molecular Weight473.46 g/mol
Exact Mass473.08
IUPAC Name8-[(7-methoxy-2-oxochromene-3-carbonyl)amino]-4-(2-methoxy-2-oxoethyl)-7-oxo-2-thiabicyclo[4.2.0]oct-4-ene-5-carboxylic acid
SMILESCOC(=O)CC1=C(C(=O)O)C2C(=O)C(NC(=O)c3cc4ccc(OC)cc4oc3=O)C2SC1
InChIInChI=1S/C22H19NO9S/c1-30-11-4-3-9-5-12(22(29)32-13(9)7-11)20(26)23-17-18(25)16-15(21(27)28)10(6-14(24)31-2)8-33-19(16)17/h3-5,7,16-17,19H,6,8H2,1-2H3,(H,23,26)(H,27,28)
InChIKeyKDNUIAYSBVHNJX-UHFFFAOYSA-N
XLogP1.16
TPSA149.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.46
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[(7-methoxy-2-oxochromene-3-carbonyl)amino]-4-(2-methoxy-2-oxoethyl)-7-oxo-2-thiabicyclo[4.2.0]oct-4-ene-5-carboxylic acid?
The IUPAC name of 8-[(7-methoxy-2-oxochromene-3-carbonyl)amino]-4-(2-methoxy-2-oxoethyl)-7-oxo-2-thiabicyclo[4.2.0]oct-4-ene-5-carboxylic acid (CID 102317765) is 8-[(7-methoxy-2-oxochromene-3-carbonyl)amino]-4-(2-methoxy-2-oxoethyl)-7-oxo-2-thiabicyclo[4.2.0]oct-4-ene-5-carboxylic acid.
What is the SMILES notation for 8-[(7-methoxy-2-oxochromene-3-carbonyl)amino]-4-(2-methoxy-2-oxoethyl)-7-oxo-2-thiabicyclo[4.2.0]oct-4-ene-5-carboxylic acid?
The canonical SMILES for 8-[(7-methoxy-2-oxochromene-3-carbonyl)amino]-4-(2-methoxy-2-oxoethyl)-7-oxo-2-thiabicyclo[4.2.0]oct-4-ene-5-carboxylic acid is COC(=O)CC1=C(C(=O)O)C2C(=O)C(NC(=O)c3cc4ccc(OC)cc4oc3=O)C2SC1.
What is the InChIKey of 8-[(7-methoxy-2-oxochromene-3-carbonyl)amino]-4-(2-methoxy-2-oxoethyl)-7-oxo-2-thiabicyclo[4.2.0]oct-4-ene-5-carboxylic acid?
The InChIKey is KDNUIAYSBVHNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO9S/c1-30-11-4-3-9-5-12(22(29)32-13(9)7-11)20(26)23-17-18(25)16-15(21(27)28)10(6-14(24)31-2)8-33-19(16)17/h3-5,7,16-17,19H,6,8H2,1-2H3,(H,23,26)(H,27,28).
What are the key properties of 8-[(7-methoxy-2-oxochromene-3-carbonyl)amino]-4-(2-methoxy-2-oxoethyl)-7-oxo-2-thiabicyclo[4.2.0]oct-4-ene-5-carboxylic acid?
8-[(7-methoxy-2-oxochromene-3-carbonyl)amino]-4-(2-methoxy-2-oxoethyl)-7-oxo-2-thiabicyclo[4.2.0]oct-4-ene-5-carboxylic acid has a molecular weight of 473.46 g/mol, XLogP of 1.16, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(7-methoxy-2-oxochromene-3-carbonyl)amino]-4-(2-methoxy-2-oxoethyl)-7-oxo-2-thiabicyclo[4.2.0]oct-4-ene-5-carboxylic acid is sourced from PubChem (CID 102317765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).