methyl (2R)-4-(4-bromo-3,5-dimethoxybenzoyl)thiomorpholine-2-carboxylate

C15H18BrNO5S — CID 9084208

IUPACmethyl (2R)-4-(4-bromo-3,5-dimethoxybenzoyl)thiomorpholine-2-carboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)c2cc(OC)c(Br)c(OC)c2)CCS1
InChIInChI=1S/C15H18BrNO5S/c1-20-10-6-9(7-11(21-2)13(10)16)14(18)17-4-5-23-12(8-17)15(19)22-3/h6-7,12H,4-5,8H2,1-3H3/t12-/m1/s1
InChIKeyVABKARYEAQJNIH-GFCCVEGCSA-N
MW404.28 g/mol
LogP2.20
Rot. Bonds4

About methyl (2R)-4-(4-bromo-3,5-dimethoxybenzoyl)thiomorpholine-2-carboxylate

methyl (2R)-4-(4-bromo-3,5-dimethoxybenzoyl)thiomorpholine-2-carboxylate (PubChem CID 9084208) has the molecular formula C15H18BrNO5S and a molecular weight of 404.28 g/mol. Its IUPAC name is methyl (2R)-4-(4-bromo-3,5-dimethoxybenzoyl)thiomorpholine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-4-(4-bromo-3,5-dimethoxybenzoyl)thiomorpholine-2-carboxylate
PubChem CID9084208
Molecular FormulaC15H18BrNO5S
Molecular Weight404.28 g/mol
Exact Mass403.01
IUPAC Namemethyl (2R)-4-(4-bromo-3,5-dimethoxybenzoyl)thiomorpholine-2-carboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)c2cc(OC)c(Br)c(OC)c2)CCS1
InChIInChI=1S/C15H18BrNO5S/c1-20-10-6-9(7-11(21-2)13(10)16)14(18)17-4-5-23-12(8-17)15(19)22-3/h6-7,12H,4-5,8H2,1-3H3/t12-/m1/s1
InChIKeyVABKARYEAQJNIH-GFCCVEGCSA-N
XLogP2.20
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.28
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (2R)-4-(4-bromo-3,5-dimethoxybenzoyl)thiomorpholine-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

methyl (2S)-4-[4-(2-amino-2-oxoethoxy)-3-methoxybenzoyl]thiomorpholine-2-carboxylate
CID 9084216
1-(4-bromo-3,5-dimethoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 63031265
(2R)-4-(4-bromo-3,5-dimethoxybenzoyl)morpholine-2-carboxylic acid
CID 129466116
(4-bromo-3,5-dimethoxyphenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119542621
methyl (2S)-4-[2-(2,3,4-trimethoxyphenyl)acetyl]thiomorpholine-2-carboxylate
CID 9084244
(4-bromo-3,5-dimethoxyphenyl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone
CID 119621609
2-[(2S)-4-(4-bromo-3,5-dimethoxybenzoyl)morpholin-2-yl]acetic acid
CID 129465784
methyl (2S)-4-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]thiomorpholine-2-carboxylate
CID 9272445
4-(4-bromo-3,5-dimethoxybenzoyl)piperazine-2,6-dione
CID 66083393
tert-butyl 4-(4-bromo-3,5-dimethoxybenzoyl)piperazine-1-carboxylate
CID 31517536
[2-(aminomethyl)pyrrolidin-1-yl]-(4-bromo-3,5-dimethoxyphenyl)methanone
CID 119630913
2-[4-(4-bromo-3,5-dimethoxybenzoyl)piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
CID 55460890

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-(4-bromo-3,5-dimethoxybenzoyl)thiomorpholine-2-carboxylate?
The IUPAC name of methyl (2R)-4-(4-bromo-3,5-dimethoxybenzoyl)thiomorpholine-2-carboxylate (CID 9084208) is methyl (2R)-4-(4-bromo-3,5-dimethoxybenzoyl)thiomorpholine-2-carboxylate.
What is the SMILES notation for methyl (2R)-4-(4-bromo-3,5-dimethoxybenzoyl)thiomorpholine-2-carboxylate?
The canonical SMILES for methyl (2R)-4-(4-bromo-3,5-dimethoxybenzoyl)thiomorpholine-2-carboxylate is COC(=O)[C@H]1CN(C(=O)c2cc(OC)c(Br)c(OC)c2)CCS1.
What is the InChIKey of methyl (2R)-4-(4-bromo-3,5-dimethoxybenzoyl)thiomorpholine-2-carboxylate?
The InChIKey is VABKARYEAQJNIH-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H18BrNO5S/c1-20-10-6-9(7-11(21-2)13(10)16)14(18)17-4-5-23-12(8-17)15(19)22-3/h6-7,12H,4-5,8H2,1-3H3/t12-/m1/s1.
What are the key properties of methyl (2R)-4-(4-bromo-3,5-dimethoxybenzoyl)thiomorpholine-2-carboxylate?
methyl (2R)-4-(4-bromo-3,5-dimethoxybenzoyl)thiomorpholine-2-carboxylate has a molecular weight of 404.28 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-4-(4-bromo-3,5-dimethoxybenzoyl)thiomorpholine-2-carboxylate is sourced from PubChem (CID 9084208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).