ethyl 6-methyl-2-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C24H31N3O5S2 — CID 3640458

IUPACethyl 6-methyl-2-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)sc2c1CCN(C)C2
InChIInChI=1S/C24H31N3O5S2/c1-4-32-24(29)21-19-11-12-26(3)15-20(19)33-23(21)25-22(28)17-5-7-18(8-6-17)34(30,31)27-13-9-16(2)10-14-27/h5-8,16H,4,9-15H2,1-3H3,(H,25,28)
InChIKeyLRXROWLUGYMAAR-UHFFFAOYSA-N
MW505.66 g/mol
LogP3.59
Rot. Bonds6

About ethyl 6-methyl-2-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

ethyl 6-methyl-2-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 3640458) has the molecular formula C24H31N3O5S2 and a molecular weight of 505.66 g/mol. Its IUPAC name is ethyl 6-methyl-2-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-2-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID3640458
Molecular FormulaC24H31N3O5S2
Molecular Weight505.66 g/mol
Exact Mass505.17
IUPAC Nameethyl 6-methyl-2-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)sc2c1CCN(C)C2
InChIInChI=1S/C24H31N3O5S2/c1-4-32-24(29)21-19-11-12-26(3)15-20(19)33-23(21)25-22(28)17-5-7-18(8-6-17)34(30,31)27-13-9-16(2)10-14-27/h5-8,16H,4,9-15H2,1-3H3,(H,25,28)
InChIKeyLRXROWLUGYMAAR-UHFFFAOYSA-N
XLogP3.59
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.66
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-2-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-methyl-2-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 3640458) is ethyl 6-methyl-2-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-methyl-2-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-methyl-2-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)sc2c1CCN(C)C2.
What is the InChIKey of ethyl 6-methyl-2-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is LRXROWLUGYMAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5S2/c1-4-32-24(29)21-19-11-12-26(3)15-20(19)33-23(21)25-22(28)17-5-7-18(8-6-17)34(30,31)27-13-9-16(2)10-14-27/h5-8,16H,4,9-15H2,1-3H3,(H,25,28).
What are the key properties of ethyl 6-methyl-2-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
ethyl 6-methyl-2-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 505.66 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-2-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 3640458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).