methyl (2S)-4-[5-[methyl(methylsulfonyl)amino]-1-benzothiophene-2-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate

C21H20N2O6S2 — CID 100767144

IUPACmethyl (2S)-4-[5-[methyl(methylsulfonyl)amino]-1-benzothiophene-2-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCOC(=O)[C@@H]1CN(C(=O)c2cc3cc(N(C)S(C)(=O)=O)ccc3s2)c2ccccc2O1
InChIInChI=1S/C21H20N2O6S2/c1-22(31(3,26)27)14-8-9-18-13(10-14)11-19(30-18)20(24)23-12-17(21(25)28-2)29-16-7-5-4-6-15(16)23/h4-11,17H,12H2,1-3H3/t17-/m0/s1
InChIKeyMYGDALMIZMLQSK-KRWDZBQOSA-N
MW460.53 g/mol
LogP2.88
Rot. Bonds4

About methyl (2S)-4-[5-[methyl(methylsulfonyl)amino]-1-benzothiophene-2-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate

methyl (2S)-4-[5-[methyl(methylsulfonyl)amino]-1-benzothiophene-2-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate (PubChem CID 100767144) has the molecular formula C21H20N2O6S2 and a molecular weight of 460.53 g/mol. Its IUPAC name is methyl (2S)-4-[5-[methyl(methylsulfonyl)amino]-1-benzothiophene-2-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-4-[5-[methyl(methylsulfonyl)amino]-1-benzothiophene-2-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
PubChem CID100767144
Molecular FormulaC21H20N2O6S2
Molecular Weight460.53 g/mol
Exact Mass460.08
IUPAC Namemethyl (2S)-4-[5-[methyl(methylsulfonyl)amino]-1-benzothiophene-2-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCOC(=O)[C@@H]1CN(C(=O)c2cc3cc(N(C)S(C)(=O)=O)ccc3s2)c2ccccc2O1
InChIInChI=1S/C21H20N2O6S2/c1-22(31(3,26)27)14-8-9-18-13(10-14)11-19(30-18)20(24)23-12-17(21(25)28-2)29-16-7-5-4-6-15(16)23/h4-11,17H,12H2,1-3H3/t17-/m0/s1
InChIKeyMYGDALMIZMLQSK-KRWDZBQOSA-N
XLogP2.88
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-[5-[methyl(methylsulfonyl)amino]-1-benzothiophene-2-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The IUPAC name of methyl (2S)-4-[5-[methyl(methylsulfonyl)amino]-1-benzothiophene-2-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate (CID 100767144) is methyl (2S)-4-[5-[methyl(methylsulfonyl)amino]-1-benzothiophene-2-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate.
What is the SMILES notation for methyl (2S)-4-[5-[methyl(methylsulfonyl)amino]-1-benzothiophene-2-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The canonical SMILES for methyl (2S)-4-[5-[methyl(methylsulfonyl)amino]-1-benzothiophene-2-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate is COC(=O)[C@@H]1CN(C(=O)c2cc3cc(N(C)S(C)(=O)=O)ccc3s2)c2ccccc2O1.
What is the InChIKey of methyl (2S)-4-[5-[methyl(methylsulfonyl)amino]-1-benzothiophene-2-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The InChIKey is MYGDALMIZMLQSK-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H20N2O6S2/c1-22(31(3,26)27)14-8-9-18-13(10-14)11-19(30-18)20(24)23-12-17(21(25)28-2)29-16-7-5-4-6-15(16)23/h4-11,17H,12H2,1-3H3/t17-/m0/s1.
What are the key properties of methyl (2S)-4-[5-[methyl(methylsulfonyl)amino]-1-benzothiophene-2-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
methyl (2S)-4-[5-[methyl(methylsulfonyl)amino]-1-benzothiophene-2-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate has a molecular weight of 460.53 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-[5-[methyl(methylsulfonyl)amino]-1-benzothiophene-2-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate is sourced from PubChem (CID 100767144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).