methyl 6-methyl-2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C22H27N3O5S2 — CID 3583749

IUPACmethyl 6-methyl-2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc2c1CCN(C)C2
InChIInChI=1S/C22H27N3O5S2/c1-24-13-10-17-18(14-24)31-21(19(17)22(27)30-2)23-20(26)15-6-8-16(9-7-15)32(28,29)25-11-4-3-5-12-25/h6-9H,3-5,10-14H2,1-2H3,(H,23,26)
InChIKeyLGSWQUMMFYZPTB-UHFFFAOYSA-N
MW477.61 g/mol
LogP2.95
Rot. Bonds5

About methyl 6-methyl-2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

methyl 6-methyl-2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 3583749) has the molecular formula C22H27N3O5S2 and a molecular weight of 477.61 g/mol. Its IUPAC name is methyl 6-methyl-2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID3583749
Molecular FormulaC22H27N3O5S2
Molecular Weight477.61 g/mol
Exact Mass477.14
IUPAC Namemethyl 6-methyl-2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc2c1CCN(C)C2
InChIInChI=1S/C22H27N3O5S2/c1-24-13-10-17-18(14-24)31-21(19(17)22(27)30-2)23-20(26)15-6-8-16(9-7-15)32(28,29)25-11-4-3-5-12-25/h6-9H,3-5,10-14H2,1-2H3,(H,23,26)
InChIKeyLGSWQUMMFYZPTB-UHFFFAOYSA-N
XLogP2.95
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of methyl 6-methyl-2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 3583749) is methyl 6-methyl-2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-methyl-2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-methyl-2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is COC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc2c1CCN(C)C2.
What is the InChIKey of methyl 6-methyl-2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is LGSWQUMMFYZPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5S2/c1-24-13-10-17-18(14-24)31-21(19(17)22(27)30-2)23-20(26)15-6-8-16(9-7-15)32(28,29)25-11-4-3-5-12-25/h6-9H,3-5,10-14H2,1-2H3,(H,23,26).
What are the key properties of methyl 6-methyl-2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
methyl 6-methyl-2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 477.61 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 3583749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).