methyl 4-[(3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-methylsulfonylbenzoate

C18H17NO6S3 — CID 12045140

IUPACmethyl 4-[(3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-methylsulfonylbenzoate
SMILESCOC(=O)c1ccc(NS(=O)(=O)c2sc3ccccc3c2C)c(S(C)(=O)=O)c1
InChIInChI=1S/C18H17NO6S3/c1-11-13-6-4-5-7-15(13)26-18(11)28(23,24)19-14-9-8-12(17(20)25-2)10-16(14)27(3,21)22/h4-10,19H,1-3H3
InChIKeyCTISKWODTPFXJU-UHFFFAOYSA-N
MW439.54 g/mol
LogP3.20
Rot. Bonds5

About methyl 4-[(3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-methylsulfonylbenzoate

methyl 4-[(3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-methylsulfonylbenzoate (PubChem CID 12045140) has the molecular formula C18H17NO6S3 and a molecular weight of 439.54 g/mol. Its IUPAC name is methyl 4-[(3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-methylsulfonylbenzoate.

Molecular Properties

Compound Namemethyl 4-[(3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-methylsulfonylbenzoate
PubChem CID12045140
Molecular FormulaC18H17NO6S3
Molecular Weight439.54 g/mol
Exact Mass439.02
IUPAC Namemethyl 4-[(3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-methylsulfonylbenzoate
SMILESCOC(=O)c1ccc(NS(=O)(=O)c2sc3ccccc3c2C)c(S(C)(=O)=O)c1
InChIInChI=1S/C18H17NO6S3/c1-11-13-6-4-5-7-15(13)26-18(11)28(23,24)19-14-9-8-12(17(20)25-2)10-16(14)27(3,21)22/h4-10,19H,1-3H3
InChIKeyCTISKWODTPFXJU-UHFFFAOYSA-N
XLogP3.20
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-methylsulfonylbenzoate?
The IUPAC name of methyl 4-[(3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-methylsulfonylbenzoate (CID 12045140) is methyl 4-[(3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-methylsulfonylbenzoate.
What is the SMILES notation for methyl 4-[(3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-methylsulfonylbenzoate?
The canonical SMILES for methyl 4-[(3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-methylsulfonylbenzoate is COC(=O)c1ccc(NS(=O)(=O)c2sc3ccccc3c2C)c(S(C)(=O)=O)c1.
What is the InChIKey of methyl 4-[(3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-methylsulfonylbenzoate?
The InChIKey is CTISKWODTPFXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO6S3/c1-11-13-6-4-5-7-15(13)26-18(11)28(23,24)19-14-9-8-12(17(20)25-2)10-16(14)27(3,21)22/h4-10,19H,1-3H3.
What are the key properties of methyl 4-[(3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-methylsulfonylbenzoate?
methyl 4-[(3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-methylsulfonylbenzoate has a molecular weight of 439.54 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-methylsulfonylbenzoate is sourced from PubChem (CID 12045140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).