methyl 6-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-3-[(1-phenylcyclopropanecarbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate

C26H29N3O4S — CID 118756681

IUPACmethyl 6-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-3-[(1-phenylcyclopropanecarbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1sc2nc(CN3CCC(CO)CC3)ccc2c1NC(=O)C1(c2ccccc2)CC1
InChIInChI=1S/C26H29N3O4S/c1-33-24(31)22-21(28-25(32)26(11-12-26)18-5-3-2-4-6-18)20-8-7-19(27-23(20)34-22)15-29-13-9-17(16-30)10-14-29/h2-8,17,30H,9-16H2,1H3,(H,28,32)
InChIKeyNZVCFEHSMTVAER-UHFFFAOYSA-N
MW479.60 g/mol
LogP3.96
Rot. Bonds7

About methyl 6-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-3-[(1-phenylcyclopropanecarbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate

methyl 6-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-3-[(1-phenylcyclopropanecarbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate (PubChem CID 118756681) has the molecular formula C26H29N3O4S and a molecular weight of 479.60 g/mol. Its IUPAC name is methyl 6-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-3-[(1-phenylcyclopropanecarbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-3-[(1-phenylcyclopropanecarbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate
PubChem CID118756681
Molecular FormulaC26H29N3O4S
Molecular Weight479.60 g/mol
Exact Mass479.19
IUPAC Namemethyl 6-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-3-[(1-phenylcyclopropanecarbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1sc2nc(CN3CCC(CO)CC3)ccc2c1NC(=O)C1(c2ccccc2)CC1
InChIInChI=1S/C26H29N3O4S/c1-33-24(31)22-21(28-25(32)26(11-12-26)18-5-3-2-4-6-18)20-8-7-19(27-23(20)34-22)15-29-13-9-17(16-30)10-14-29/h2-8,17,30H,9-16H2,1H3,(H,28,32)
InChIKeyNZVCFEHSMTVAER-UHFFFAOYSA-N
XLogP3.96
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-3-[(1-phenylcyclopropanecarbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-3-[(1-phenylcyclopropanecarbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate (CID 118756681) is methyl 6-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-3-[(1-phenylcyclopropanecarbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-3-[(1-phenylcyclopropanecarbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-3-[(1-phenylcyclopropanecarbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate is COC(=O)c1sc2nc(CN3CCC(CO)CC3)ccc2c1NC(=O)C1(c2ccccc2)CC1.
What is the InChIKey of methyl 6-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-3-[(1-phenylcyclopropanecarbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is NZVCFEHSMTVAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4S/c1-33-24(31)22-21(28-25(32)26(11-12-26)18-5-3-2-4-6-18)20-8-7-19(27-23(20)34-22)15-29-13-9-17(16-30)10-14-29/h2-8,17,30H,9-16H2,1H3,(H,28,32).
What are the key properties of methyl 6-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-3-[(1-phenylcyclopropanecarbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate?
methyl 6-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-3-[(1-phenylcyclopropanecarbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 479.60 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-3-[(1-phenylcyclopropanecarbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 118756681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).