methyl (2R)-3-[benzenesulfonyl-(3-methyl-1-benzothiophen-2-yl)amino]-2-methylpropanoate

C20H21NO4S2 — CID 66906430

IUPACmethyl (2R)-3-[benzenesulfonyl-(3-methyl-1-benzothiophen-2-yl)amino]-2-methylpropanoate
SMILESCOC(=O)[C@H](C)CN(c1sc2ccccc2c1C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H21NO4S2/c1-14(20(22)25-3)13-21(27(23,24)16-9-5-4-6-10-16)19-15(2)17-11-7-8-12-18(17)26-19/h4-12,14H,13H2,1-3H3/t14-/m1/s1
InChIKeyWREWEOWZYOZQJQ-CQSZACIVSA-N
MW403.53 g/mol
LogP4.21
Rot. Bonds6

About methyl (2R)-3-[benzenesulfonyl-(3-methyl-1-benzothiophen-2-yl)amino]-2-methylpropanoate

methyl (2R)-3-[benzenesulfonyl-(3-methyl-1-benzothiophen-2-yl)amino]-2-methylpropanoate (PubChem CID 66906430) has the molecular formula C20H21NO4S2 and a molecular weight of 403.53 g/mol. Its IUPAC name is methyl (2R)-3-[benzenesulfonyl-(3-methyl-1-benzothiophen-2-yl)amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-3-[benzenesulfonyl-(3-methyl-1-benzothiophen-2-yl)amino]-2-methylpropanoate
PubChem CID66906430
Molecular FormulaC20H21NO4S2
Molecular Weight403.53 g/mol
Exact Mass403.09
IUPAC Namemethyl (2R)-3-[benzenesulfonyl-(3-methyl-1-benzothiophen-2-yl)amino]-2-methylpropanoate
SMILESCOC(=O)[C@H](C)CN(c1sc2ccccc2c1C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H21NO4S2/c1-14(20(22)25-3)13-21(27(23,24)16-9-5-4-6-10-16)19-15(2)17-11-7-8-12-18(17)26-19/h4-12,14H,13H2,1-3H3/t14-/m1/s1
InChIKeyWREWEOWZYOZQJQ-CQSZACIVSA-N
XLogP4.21
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-[benzenesulfonyl-(3-methyl-1-benzothiophen-2-yl)amino]-2-methylpropanoate?
The IUPAC name of methyl (2R)-3-[benzenesulfonyl-(3-methyl-1-benzothiophen-2-yl)amino]-2-methylpropanoate (CID 66906430) is methyl (2R)-3-[benzenesulfonyl-(3-methyl-1-benzothiophen-2-yl)amino]-2-methylpropanoate.
What is the SMILES notation for methyl (2R)-3-[benzenesulfonyl-(3-methyl-1-benzothiophen-2-yl)amino]-2-methylpropanoate?
The canonical SMILES for methyl (2R)-3-[benzenesulfonyl-(3-methyl-1-benzothiophen-2-yl)amino]-2-methylpropanoate is COC(=O)[C@H](C)CN(c1sc2ccccc2c1C)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl (2R)-3-[benzenesulfonyl-(3-methyl-1-benzothiophen-2-yl)amino]-2-methylpropanoate?
The InChIKey is WREWEOWZYOZQJQ-CQSZACIVSA-N. The full InChI is InChI=1S/C20H21NO4S2/c1-14(20(22)25-3)13-21(27(23,24)16-9-5-4-6-10-16)19-15(2)17-11-7-8-12-18(17)26-19/h4-12,14H,13H2,1-3H3/t14-/m1/s1.
What are the key properties of methyl (2R)-3-[benzenesulfonyl-(3-methyl-1-benzothiophen-2-yl)amino]-2-methylpropanoate?
methyl (2R)-3-[benzenesulfonyl-(3-methyl-1-benzothiophen-2-yl)amino]-2-methylpropanoate has a molecular weight of 403.53 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-[benzenesulfonyl-(3-methyl-1-benzothiophen-2-yl)amino]-2-methylpropanoate is sourced from PubChem (CID 66906430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).