[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate

C21H23NO5S — CID 7683725

IUPAC[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
SMILESCOc1ccc2c(c1)CCc1cc(C(=O)OCC(=O)NC[C@H]3CCCO3)sc1-2
InChIInChI=1S/C21H23NO5S/c1-25-15-6-7-17-13(9-15)4-5-14-10-18(28-20(14)17)21(24)27-12-19(23)22-11-16-3-2-8-26-16/h6-7,9-10,16H,2-5,8,11-12H2,1H3,(H,22,23)/t16-/m1/s1
InChIKeyVHSGXZHZIMDHBG-MRXNPFEDSA-N
MW401.48 g/mol
LogP2.97
Rot. Bonds6

About [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate

[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate (PubChem CID 7683725) has the molecular formula C21H23NO5S and a molecular weight of 401.48 g/mol. Its IUPAC name is [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
PubChem CID7683725
Molecular FormulaC21H23NO5S
Molecular Weight401.48 g/mol
Exact Mass401.13
IUPAC Name[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
SMILESCOc1ccc2c(c1)CCc1cc(C(=O)OCC(=O)NC[C@H]3CCCO3)sc1-2
InChIInChI=1S/C21H23NO5S/c1-25-15-6-7-17-13(9-15)4-5-14-10-18(28-20(14)17)21(24)27-12-19(23)22-11-16-3-2-8-26-16/h6-7,9-10,16H,2-5,8,11-12H2,1H3,(H,22,23)/t16-/m1/s1
InChIKeyVHSGXZHZIMDHBG-MRXNPFEDSA-N
XLogP2.97
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-methoxybenzoate
CID 4129063
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7623857
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2615881
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-fluoro-4-methoxybenzoate
CID 8509177
methyl 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 2739690
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-(4-methoxyphenoxy)acetate
CID 8905770
ethyl 4-[2-(7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carbonyl)oxyacetyl]piperazine-1-carboxylate
CID 17421979
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2,6-dimethoxybenzoate
CID 23910544
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 6-methoxy-2-methylquinoline-3-carboxylate
CID 41022666
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 3,4-dimethoxybenzoate
CID 8011905
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 8951950
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8548384

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate?
The IUPAC name of [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate (CID 7683725) is [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate.
What is the SMILES notation for [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate?
The canonical SMILES for [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate is COc1ccc2c(c1)CCc1cc(C(=O)OCC(=O)NC[C@H]3CCCO3)sc1-2.
What is the InChIKey of [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate?
The InChIKey is VHSGXZHZIMDHBG-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H23NO5S/c1-25-15-6-7-17-13(9-15)4-5-14-10-18(28-20(14)17)21(24)27-12-19(23)22-11-16-3-2-8-26-16/h6-7,9-10,16H,2-5,8,11-12H2,1H3,(H,22,23)/t16-/m1/s1.
What are the key properties of [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate?
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate has a molecular weight of 401.48 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate is sourced from PubChem (CID 7683725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).