methyl 3-[[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-1-benzothiophene-2-carboxylate

C23H24N2O5S2 — CID 3406748

IUPACmethyl 3-[[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1NC(=O)c1ccc(S(=O)(=O)N2CCCCC2C)cc1
InChIInChI=1S/C23H24N2O5S2/c1-15-7-5-6-14-25(15)32(28,29)17-12-10-16(11-13-17)22(26)24-20-18-8-3-4-9-19(18)31-21(20)23(27)30-2/h3-4,8-13,15H,5-7,14H2,1-2H3,(H,24,26)
InChIKeyPBOTYLDVENPAIK-UHFFFAOYSA-N
MW472.59 g/mol
LogP4.50
Rot. Bonds5

About methyl 3-[[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-1-benzothiophene-2-carboxylate

methyl 3-[[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-1-benzothiophene-2-carboxylate (PubChem CID 3406748) has the molecular formula C23H24N2O5S2 and a molecular weight of 472.59 g/mol. Its IUPAC name is methyl 3-[[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-1-benzothiophene-2-carboxylate
PubChem CID3406748
Molecular FormulaC23H24N2O5S2
Molecular Weight472.59 g/mol
Exact Mass472.11
IUPAC Namemethyl 3-[[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1NC(=O)c1ccc(S(=O)(=O)N2CCCCC2C)cc1
InChIInChI=1S/C23H24N2O5S2/c1-15-7-5-6-14-25(15)32(28,29)17-12-10-16(11-13-17)22(26)24-20-18-8-3-4-9-19(18)31-21(20)23(27)30-2/h3-4,8-13,15H,5-7,14H2,1-2H3,(H,24,26)
InChIKeyPBOTYLDVENPAIK-UHFFFAOYSA-N
XLogP4.50
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-[[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-1-benzothiophene-2-carboxylate (CID 3406748) is methyl 3-[[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-1-benzothiophene-2-carboxylate is COC(=O)c1sc2ccccc2c1NC(=O)c1ccc(S(=O)(=O)N2CCCCC2C)cc1.
What is the InChIKey of methyl 3-[[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-1-benzothiophene-2-carboxylate?
The InChIKey is PBOTYLDVENPAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5S2/c1-15-7-5-6-14-25(15)32(28,29)17-12-10-16(11-13-17)22(26)24-20-18-8-3-4-9-19(18)31-21(20)23(27)30-2/h3-4,8-13,15H,5-7,14H2,1-2H3,(H,24,26).
What are the key properties of methyl 3-[[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-1-benzothiophene-2-carboxylate?
methyl 3-[[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-1-benzothiophene-2-carboxylate has a molecular weight of 472.59 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 3406748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).