methyl 2-[[(1-pyridin-3-ylpiperidin-4-yl)amino]methyl]-6H-thieno[2,3-b]pyrrole-5-carboxylate

C19H22N4O2S — CID 167837810

IUPACmethyl 2-[[(1-pyridin-3-ylpiperidin-4-yl)amino]methyl]-6H-thieno[2,3-b]pyrrole-5-carboxylate
SMILESCOC(=O)c1cc2cc(CNC3CCN(c4cccnc4)CC3)sc2[nH]1
InChIInChI=1S/C19H22N4O2S/c1-25-19(24)17-10-13-9-16(26-18(13)22-17)12-21-14-4-7-23(8-5-14)15-3-2-6-20-11-15/h2-3,6,9-11,14,21-22H,4-5,7-8,12H2,1H3
InChIKeyJTBGZGDUJHXNFG-UHFFFAOYSA-N
MW370.48 g/mol
LogP3.17
Rot. Bonds5

About methyl 2-[[(1-pyridin-3-ylpiperidin-4-yl)amino]methyl]-6H-thieno[2,3-b]pyrrole-5-carboxylate

methyl 2-[[(1-pyridin-3-ylpiperidin-4-yl)amino]methyl]-6H-thieno[2,3-b]pyrrole-5-carboxylate (PubChem CID 167837810) has the molecular formula C19H22N4O2S and a molecular weight of 370.48 g/mol. Its IUPAC name is methyl 2-[[(1-pyridin-3-ylpiperidin-4-yl)amino]methyl]-6H-thieno[2,3-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(1-pyridin-3-ylpiperidin-4-yl)amino]methyl]-6H-thieno[2,3-b]pyrrole-5-carboxylate
PubChem CID167837810
Molecular FormulaC19H22N4O2S
Molecular Weight370.48 g/mol
Exact Mass370.15
IUPAC Namemethyl 2-[[(1-pyridin-3-ylpiperidin-4-yl)amino]methyl]-6H-thieno[2,3-b]pyrrole-5-carboxylate
SMILESCOC(=O)c1cc2cc(CNC3CCN(c4cccnc4)CC3)sc2[nH]1
InChIInChI=1S/C19H22N4O2S/c1-25-19(24)17-10-13-9-16(26-18(13)22-17)12-21-14-4-7-23(8-5-14)15-3-2-6-20-11-15/h2-3,6,9-11,14,21-22H,4-5,7-8,12H2,1H3
InChIKeyJTBGZGDUJHXNFG-UHFFFAOYSA-N
XLogP3.17
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[(1-pyridin-3-ylpiperidin-4-yl)amino]methyl]-6H-thieno[2,3-b]pyrrole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(1-pyridin-3-ylpiperidin-4-yl)amino]methyl]-6H-thieno[2,3-b]pyrrole-5-carboxylate?
The IUPAC name of methyl 2-[[(1-pyridin-3-ylpiperidin-4-yl)amino]methyl]-6H-thieno[2,3-b]pyrrole-5-carboxylate (CID 167837810) is methyl 2-[[(1-pyridin-3-ylpiperidin-4-yl)amino]methyl]-6H-thieno[2,3-b]pyrrole-5-carboxylate.
What is the SMILES notation for methyl 2-[[(1-pyridin-3-ylpiperidin-4-yl)amino]methyl]-6H-thieno[2,3-b]pyrrole-5-carboxylate?
The canonical SMILES for methyl 2-[[(1-pyridin-3-ylpiperidin-4-yl)amino]methyl]-6H-thieno[2,3-b]pyrrole-5-carboxylate is COC(=O)c1cc2cc(CNC3CCN(c4cccnc4)CC3)sc2[nH]1.
What is the InChIKey of methyl 2-[[(1-pyridin-3-ylpiperidin-4-yl)amino]methyl]-6H-thieno[2,3-b]pyrrole-5-carboxylate?
The InChIKey is JTBGZGDUJHXNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2S/c1-25-19(24)17-10-13-9-16(26-18(13)22-17)12-21-14-4-7-23(8-5-14)15-3-2-6-20-11-15/h2-3,6,9-11,14,21-22H,4-5,7-8,12H2,1H3.
What are the key properties of methyl 2-[[(1-pyridin-3-ylpiperidin-4-yl)amino]methyl]-6H-thieno[2,3-b]pyrrole-5-carboxylate?
methyl 2-[[(1-pyridin-3-ylpiperidin-4-yl)amino]methyl]-6H-thieno[2,3-b]pyrrole-5-carboxylate has a molecular weight of 370.48 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(1-pyridin-3-ylpiperidin-4-yl)amino]methyl]-6H-thieno[2,3-b]pyrrole-5-carboxylate is sourced from PubChem (CID 167837810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).