methyl 6-(piperidin-1-ylmethyl)-3-(thiophene-3-carbonylamino)thieno[2,3-b]pyridine-2-carboxylate

C20H21N3O3S2 — CID 42379051

IUPACmethyl 6-(piperidin-1-ylmethyl)-3-(thiophene-3-carbonylamino)thieno[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1sc2nc(CN3CCCCC3)ccc2c1NC(=O)c1ccsc1
InChIInChI=1S/C20H21N3O3S2/c1-26-20(25)17-16(22-18(24)13-7-10-27-12-13)15-6-5-14(21-19(15)28-17)11-23-8-3-2-4-9-23/h5-7,10,12H,2-4,8-9,11H2,1H3,(H,22,24)
InChIKeyUUNQBBCWVQVXAO-UHFFFAOYSA-N
MW415.54 g/mol
LogP4.38
Rot. Bonds5

About methyl 6-(piperidin-1-ylmethyl)-3-(thiophene-3-carbonylamino)thieno[2,3-b]pyridine-2-carboxylate

methyl 6-(piperidin-1-ylmethyl)-3-(thiophene-3-carbonylamino)thieno[2,3-b]pyridine-2-carboxylate (PubChem CID 42379051) has the molecular formula C20H21N3O3S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is methyl 6-(piperidin-1-ylmethyl)-3-(thiophene-3-carbonylamino)thieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(piperidin-1-ylmethyl)-3-(thiophene-3-carbonylamino)thieno[2,3-b]pyridine-2-carboxylate
PubChem CID42379051
Molecular FormulaC20H21N3O3S2
Molecular Weight415.54 g/mol
Exact Mass415.10
IUPAC Namemethyl 6-(piperidin-1-ylmethyl)-3-(thiophene-3-carbonylamino)thieno[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1sc2nc(CN3CCCCC3)ccc2c1NC(=O)c1ccsc1
InChIInChI=1S/C20H21N3O3S2/c1-26-20(25)17-16(22-18(24)13-7-10-27-12-13)15-6-5-14(21-19(15)28-17)11-23-8-3-2-4-9-23/h5-7,10,12H,2-4,8-9,11H2,1H3,(H,22,24)
InChIKeyUUNQBBCWVQVXAO-UHFFFAOYSA-N
XLogP4.38
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

CID 753694
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CID 690223
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CID 707716
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CID 949348
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CID 753891
CID 753891
CID 1006899
CID 1006899
CID 118058996
CID 118058996
CID 118059020
CID 118059020
CID 118059025
CID 118059025
CID 691782
CID 691782
CID 689249
CID 689249
CID 792057
CID 792057

Frequently Asked Questions

What is the IUPAC name of methyl 6-(piperidin-1-ylmethyl)-3-(thiophene-3-carbonylamino)thieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 6-(piperidin-1-ylmethyl)-3-(thiophene-3-carbonylamino)thieno[2,3-b]pyridine-2-carboxylate (CID 42379051) is methyl 6-(piperidin-1-ylmethyl)-3-(thiophene-3-carbonylamino)thieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-(piperidin-1-ylmethyl)-3-(thiophene-3-carbonylamino)thieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-(piperidin-1-ylmethyl)-3-(thiophene-3-carbonylamino)thieno[2,3-b]pyridine-2-carboxylate is COC(=O)c1sc2nc(CN3CCCCC3)ccc2c1NC(=O)c1ccsc1.
What is the InChIKey of methyl 6-(piperidin-1-ylmethyl)-3-(thiophene-3-carbonylamino)thieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is UUNQBBCWVQVXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S2/c1-26-20(25)17-16(22-18(24)13-7-10-27-12-13)15-6-5-14(21-19(15)28-17)11-23-8-3-2-4-9-23/h5-7,10,12H,2-4,8-9,11H2,1H3,(H,22,24).
What are the key properties of methyl 6-(piperidin-1-ylmethyl)-3-(thiophene-3-carbonylamino)thieno[2,3-b]pyridine-2-carboxylate?
methyl 6-(piperidin-1-ylmethyl)-3-(thiophene-3-carbonylamino)thieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 415.54 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(piperidin-1-ylmethyl)-3-(thiophene-3-carbonylamino)thieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 42379051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).