7-[[ethyl-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]methyl]-4-methylchromen-2-one

C17H21NO5S — CID 133128716

IUPAC7-[[ethyl-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]methyl]-4-methylchromen-2-one
SMILESCCN(Cc1ccc2c(C)cc(=O)oc2c1)[C@@H]1CS(=O)(=O)C[C@H]1O
InChIInChI=1S/C17H21NO5S/c1-3-18(14-9-24(21,22)10-15(14)19)8-12-4-5-13-11(2)6-17(20)23-16(13)7-12/h4-7,14-15,19H,3,8-10H2,1-2H3/t14-,15-/m1/s1
InChIKeyQWXCQKWBEDSDHH-HUUCEWRRSA-N
MW351.42 g/mol
LogP1.08
Rot. Bonds4

About 7-[[ethyl-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]methyl]-4-methylchromen-2-one

7-[[ethyl-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]methyl]-4-methylchromen-2-one (PubChem CID 133128716) has the molecular formula C17H21NO5S and a molecular weight of 351.42 g/mol. Its IUPAC name is 7-[[ethyl-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]methyl]-4-methylchromen-2-one.

Molecular Properties

Compound Name7-[[ethyl-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]methyl]-4-methylchromen-2-one
PubChem CID133128716
Molecular FormulaC17H21NO5S
Molecular Weight351.42 g/mol
Exact Mass351.11
IUPAC Name7-[[ethyl-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]methyl]-4-methylchromen-2-one
SMILESCCN(Cc1ccc2c(C)cc(=O)oc2c1)[C@@H]1CS(=O)(=O)C[C@H]1O
InChIInChI=1S/C17H21NO5S/c1-3-18(14-9-24(21,22)10-15(14)19)8-12-4-5-13-11(2)6-17(20)23-16(13)7-12/h4-7,14-15,19H,3,8-10H2,1-2H3/t14-,15-/m1/s1
InChIKeyQWXCQKWBEDSDHH-HUUCEWRRSA-N
XLogP1.08
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-[[ethyl-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]methyl]-4-methylchromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[[ethyl-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]methyl]-4-methylchromen-2-one?
The IUPAC name of 7-[[ethyl-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]methyl]-4-methylchromen-2-one (CID 133128716) is 7-[[ethyl-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]methyl]-4-methylchromen-2-one.
What is the SMILES notation for 7-[[ethyl-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]methyl]-4-methylchromen-2-one?
The canonical SMILES for 7-[[ethyl-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]methyl]-4-methylchromen-2-one is CCN(Cc1ccc2c(C)cc(=O)oc2c1)[C@@H]1CS(=O)(=O)C[C@H]1O.
What is the InChIKey of 7-[[ethyl-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]methyl]-4-methylchromen-2-one?
The InChIKey is QWXCQKWBEDSDHH-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H21NO5S/c1-3-18(14-9-24(21,22)10-15(14)19)8-12-4-5-13-11(2)6-17(20)23-16(13)7-12/h4-7,14-15,19H,3,8-10H2,1-2H3/t14-,15-/m1/s1.
What are the key properties of 7-[[ethyl-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]methyl]-4-methylchromen-2-one?
7-[[ethyl-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]methyl]-4-methylchromen-2-one has a molecular weight of 351.42 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[ethyl-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]methyl]-4-methylchromen-2-one is sourced from PubChem (CID 133128716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).