methyl 3-(4-carbamoylpiperidin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate

C16H18N2O5S2 — CID 16804706

IUPACmethyl 3-(4-carbamoylpiperidin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1S(=O)(=O)N1CCC(C(N)=O)CC1
InChIInChI=1S/C16H18N2O5S2/c1-23-16(20)13-14(11-4-2-3-5-12(11)24-13)25(21,22)18-8-6-10(7-9-18)15(17)19/h2-5,10H,6-9H2,1H3,(H2,17,19)
InChIKeyATALQIUAFICMLT-UHFFFAOYSA-N
MW382.46 g/mol
LogP1.57
Rot. Bonds4

About methyl 3-(4-carbamoylpiperidin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate

methyl 3-(4-carbamoylpiperidin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate (PubChem CID 16804706) has the molecular formula C16H18N2O5S2 and a molecular weight of 382.46 g/mol. Its IUPAC name is methyl 3-(4-carbamoylpiperidin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-carbamoylpiperidin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate
PubChem CID16804706
Molecular FormulaC16H18N2O5S2
Molecular Weight382.46 g/mol
Exact Mass382.07
IUPAC Namemethyl 3-(4-carbamoylpiperidin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1S(=O)(=O)N1CCC(C(N)=O)CC1
InChIInChI=1S/C16H18N2O5S2/c1-23-16(20)13-14(11-4-2-3-5-12(11)24-13)25(21,22)18-8-6-10(7-9-18)15(17)19/h2-5,10H,6-9H2,1H3,(H2,17,19)
InChIKeyATALQIUAFICMLT-UHFFFAOYSA-N
XLogP1.57
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-carbamoylpiperidin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-(4-carbamoylpiperidin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate (CID 16804706) is methyl 3-(4-carbamoylpiperidin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-(4-carbamoylpiperidin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-(4-carbamoylpiperidin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate is COC(=O)c1sc2ccccc2c1S(=O)(=O)N1CCC(C(N)=O)CC1.
What is the InChIKey of methyl 3-(4-carbamoylpiperidin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate?
The InChIKey is ATALQIUAFICMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5S2/c1-23-16(20)13-14(11-4-2-3-5-12(11)24-13)25(21,22)18-8-6-10(7-9-18)15(17)19/h2-5,10H,6-9H2,1H3,(H2,17,19).
What are the key properties of methyl 3-(4-carbamoylpiperidin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate?
methyl 3-(4-carbamoylpiperidin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate has a molecular weight of 382.46 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-carbamoylpiperidin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 16804706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).