methyl 3-[(3-methylsulfonylbenzoyl)amino]-1-benzothiophene-2-carboxylate

C18H15NO5S2 — CID 7565659

IUPACmethyl 3-[(3-methylsulfonylbenzoyl)amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1NC(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C18H15NO5S2/c1-24-18(21)16-15(13-8-3-4-9-14(13)25-16)19-17(20)11-6-5-7-12(10-11)26(2,22)23/h3-10H,1-2H3,(H,19,20)
InChIKeyUSCLFWWGAIKDFD-UHFFFAOYSA-N
MW389.45 g/mol
LogP3.34
Rot. Bonds4

About methyl 3-[(3-methylsulfonylbenzoyl)amino]-1-benzothiophene-2-carboxylate

methyl 3-[(3-methylsulfonylbenzoyl)amino]-1-benzothiophene-2-carboxylate (PubChem CID 7565659) has the molecular formula C18H15NO5S2 and a molecular weight of 389.45 g/mol. Its IUPAC name is methyl 3-[(3-methylsulfonylbenzoyl)amino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(3-methylsulfonylbenzoyl)amino]-1-benzothiophene-2-carboxylate
PubChem CID7565659
Molecular FormulaC18H15NO5S2
Molecular Weight389.45 g/mol
Exact Mass389.04
IUPAC Namemethyl 3-[(3-methylsulfonylbenzoyl)amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1NC(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C18H15NO5S2/c1-24-18(21)16-15(13-8-3-4-9-14(13)25-16)19-17(20)11-6-5-7-12(10-11)26(2,22)23/h3-10H,1-2H3,(H,19,20)
InChIKeyUSCLFWWGAIKDFD-UHFFFAOYSA-N
XLogP3.34
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-methylsulfonylbenzoyl)amino]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-[(3-methylsulfonylbenzoyl)amino]-1-benzothiophene-2-carboxylate (CID 7565659) is methyl 3-[(3-methylsulfonylbenzoyl)amino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(3-methylsulfonylbenzoyl)amino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(3-methylsulfonylbenzoyl)amino]-1-benzothiophene-2-carboxylate is COC(=O)c1sc2ccccc2c1NC(=O)c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of methyl 3-[(3-methylsulfonylbenzoyl)amino]-1-benzothiophene-2-carboxylate?
The InChIKey is USCLFWWGAIKDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO5S2/c1-24-18(21)16-15(13-8-3-4-9-14(13)25-16)19-17(20)11-6-5-7-12(10-11)26(2,22)23/h3-10H,1-2H3,(H,19,20).
What are the key properties of methyl 3-[(3-methylsulfonylbenzoyl)amino]-1-benzothiophene-2-carboxylate?
methyl 3-[(3-methylsulfonylbenzoyl)amino]-1-benzothiophene-2-carboxylate has a molecular weight of 389.45 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-methylsulfonylbenzoyl)amino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 7565659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).