methyl 3-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-1-benzothiophene-2-carboxylate

C22H22N2O5S2 — CID 4677264

IUPACmethyl 3-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1NC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C22H22N2O5S2/c1-29-22(26)20-19(17-7-3-4-8-18(17)30-20)23-21(25)15-9-11-16(12-10-15)31(27,28)24-13-5-2-6-14-24/h3-4,7-12H,2,5-6,13-14H2,1H3,(H,23,25)
InChIKeyCBIHPHYQDPYWNF-UHFFFAOYSA-N
MW458.56 g/mol
LogP4.11
Rot. Bonds5

About methyl 3-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-1-benzothiophene-2-carboxylate

methyl 3-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-1-benzothiophene-2-carboxylate (PubChem CID 4677264) has the molecular formula C22H22N2O5S2 and a molecular weight of 458.56 g/mol. Its IUPAC name is methyl 3-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-1-benzothiophene-2-carboxylate
PubChem CID4677264
Molecular FormulaC22H22N2O5S2
Molecular Weight458.56 g/mol
Exact Mass458.10
IUPAC Namemethyl 3-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1NC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C22H22N2O5S2/c1-29-22(26)20-19(17-7-3-4-8-18(17)30-20)23-21(25)15-9-11-16(12-10-15)31(27,28)24-13-5-2-6-14-24/h3-4,7-12H,2,5-6,13-14H2,1H3,(H,23,25)
InChIKeyCBIHPHYQDPYWNF-UHFFFAOYSA-N
XLogP4.11
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-1-benzothiophene-2-carboxylate (CID 4677264) is methyl 3-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-1-benzothiophene-2-carboxylate is COC(=O)c1sc2ccccc2c1NC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of methyl 3-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-1-benzothiophene-2-carboxylate?
The InChIKey is CBIHPHYQDPYWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5S2/c1-29-22(26)20-19(17-7-3-4-8-18(17)30-20)23-21(25)15-9-11-16(12-10-15)31(27,28)24-13-5-2-6-14-24/h3-4,7-12H,2,5-6,13-14H2,1H3,(H,23,25).
What are the key properties of methyl 3-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-1-benzothiophene-2-carboxylate?
methyl 3-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-1-benzothiophene-2-carboxylate has a molecular weight of 458.56 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 4677264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).