8-methoxy-2-[(3S)-5-methyl-2-oxo-1-(1,3-thiazol-2-yl)hexan-3-yl]-1,9-dihydrochromeno[2,3-c]pyrrol-3-one

C22H24N2O4S — CID 58566252

IUPAC8-methoxy-2-[(3S)-5-methyl-2-oxo-1-(1,3-thiazol-2-yl)hexan-3-yl]-1,9-dihydrochromeno[2,3-c]pyrrol-3-one
SMILESCOc1cccc2c1CC1=C(O2)C(=O)N([C@@H](CC(C)C)C(=O)Cc2nccs2)C1
InChIInChI=1S/C22H24N2O4S/c1-13(2)9-16(17(25)11-20-23-7-8-29-20)24-12-14-10-15-18(27-3)5-4-6-19(15)28-21(14)22(24)26/h4-8,13,16H,9-12H2,1-3H3/t16-/m0/s1
InChIKeyWTZQLFJWVYCFEI-INIZCTEOSA-N
MW412.51 g/mol
LogP3.41
Rot. Bonds7

About 8-methoxy-2-[(3S)-5-methyl-2-oxo-1-(1,3-thiazol-2-yl)hexan-3-yl]-1,9-dihydrochromeno[2,3-c]pyrrol-3-one

8-methoxy-2-[(3S)-5-methyl-2-oxo-1-(1,3-thiazol-2-yl)hexan-3-yl]-1,9-dihydrochromeno[2,3-c]pyrrol-3-one (PubChem CID 58566252) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is 8-methoxy-2-[(3S)-5-methyl-2-oxo-1-(1,3-thiazol-2-yl)hexan-3-yl]-1,9-dihydrochromeno[2,3-c]pyrrol-3-one.

Molecular Properties

Compound Name8-methoxy-2-[(3S)-5-methyl-2-oxo-1-(1,3-thiazol-2-yl)hexan-3-yl]-1,9-dihydrochromeno[2,3-c]pyrrol-3-one
PubChem CID58566252
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Name8-methoxy-2-[(3S)-5-methyl-2-oxo-1-(1,3-thiazol-2-yl)hexan-3-yl]-1,9-dihydrochromeno[2,3-c]pyrrol-3-one
SMILESCOc1cccc2c1CC1=C(O2)C(=O)N([C@@H](CC(C)C)C(=O)Cc2nccs2)C1
InChIInChI=1S/C22H24N2O4S/c1-13(2)9-16(17(25)11-20-23-7-8-29-20)24-12-14-10-15-18(27-3)5-4-6-19(15)28-21(14)22(24)26/h4-8,13,16H,9-12H2,1-3H3/t16-/m0/s1
InChIKeyWTZQLFJWVYCFEI-INIZCTEOSA-N
XLogP3.41
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-2-[(3S)-5-methyl-2-oxo-1-(1,3-thiazol-2-yl)hexan-3-yl]-1,9-dihydrochromeno[2,3-c]pyrrol-3-one?
The IUPAC name of 8-methoxy-2-[(3S)-5-methyl-2-oxo-1-(1,3-thiazol-2-yl)hexan-3-yl]-1,9-dihydrochromeno[2,3-c]pyrrol-3-one (CID 58566252) is 8-methoxy-2-[(3S)-5-methyl-2-oxo-1-(1,3-thiazol-2-yl)hexan-3-yl]-1,9-dihydrochromeno[2,3-c]pyrrol-3-one.
What is the SMILES notation for 8-methoxy-2-[(3S)-5-methyl-2-oxo-1-(1,3-thiazol-2-yl)hexan-3-yl]-1,9-dihydrochromeno[2,3-c]pyrrol-3-one?
The canonical SMILES for 8-methoxy-2-[(3S)-5-methyl-2-oxo-1-(1,3-thiazol-2-yl)hexan-3-yl]-1,9-dihydrochromeno[2,3-c]pyrrol-3-one is COc1cccc2c1CC1=C(O2)C(=O)N([C@@H](CC(C)C)C(=O)Cc2nccs2)C1.
What is the InChIKey of 8-methoxy-2-[(3S)-5-methyl-2-oxo-1-(1,3-thiazol-2-yl)hexan-3-yl]-1,9-dihydrochromeno[2,3-c]pyrrol-3-one?
The InChIKey is WTZQLFJWVYCFEI-INIZCTEOSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-13(2)9-16(17(25)11-20-23-7-8-29-20)24-12-14-10-15-18(27-3)5-4-6-19(15)28-21(14)22(24)26/h4-8,13,16H,9-12H2,1-3H3/t16-/m0/s1.
What are the key properties of 8-methoxy-2-[(3S)-5-methyl-2-oxo-1-(1,3-thiazol-2-yl)hexan-3-yl]-1,9-dihydrochromeno[2,3-c]pyrrol-3-one?
8-methoxy-2-[(3S)-5-methyl-2-oxo-1-(1,3-thiazol-2-yl)hexan-3-yl]-1,9-dihydrochromeno[2,3-c]pyrrol-3-one has a molecular weight of 412.51 g/mol, XLogP of 3.41, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-2-[(3S)-5-methyl-2-oxo-1-(1,3-thiazol-2-yl)hexan-3-yl]-1,9-dihydrochromeno[2,3-c]pyrrol-3-one is sourced from PubChem (CID 58566252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).