methyl 4-[[[2-(pyridine-3-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]methyl]benzoate

C23H21N3O4S — CID 171357125

IUPACmethyl 4-[[[2-(pyridine-3-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)c2c(NC(=O)c3cccnc3)sc3c2CCC3)cc1
InChIInChI=1S/C23H21N3O4S/c1-30-23(29)15-9-7-14(8-10-15)12-25-21(28)19-17-5-2-6-18(17)31-22(19)26-20(27)16-4-3-11-24-13-16/h3-4,7-11,13H,2,5-6,12H2,1H3,(H,25,28)(H,26,27)
InChIKeyREDREVOUUAHXLW-UHFFFAOYSA-N
MW435.51 g/mol
LogP3.60
Rot. Bonds6

About methyl 4-[[[2-(pyridine-3-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]methyl]benzoate

methyl 4-[[[2-(pyridine-3-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]methyl]benzoate (PubChem CID 171357125) has the molecular formula C23H21N3O4S and a molecular weight of 435.51 g/mol. Its IUPAC name is methyl 4-[[[2-(pyridine-3-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[2-(pyridine-3-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]methyl]benzoate
PubChem CID171357125
Molecular FormulaC23H21N3O4S
Molecular Weight435.51 g/mol
Exact Mass435.13
IUPAC Namemethyl 4-[[[2-(pyridine-3-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)c2c(NC(=O)c3cccnc3)sc3c2CCC3)cc1
InChIInChI=1S/C23H21N3O4S/c1-30-23(29)15-9-7-14(8-10-15)12-25-21(28)19-17-5-2-6-18(17)31-22(19)26-20(27)16-4-3-11-24-13-16/h3-4,7-11,13H,2,5-6,12H2,1H3,(H,25,28)(H,26,27)
InChIKeyREDREVOUUAHXLW-UHFFFAOYSA-N
XLogP3.60
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[[2-(pyridine-3-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[2-(pyridine-3-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[2-(pyridine-3-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]methyl]benzoate (CID 171357125) is methyl 4-[[[2-(pyridine-3-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[2-(pyridine-3-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[2-(pyridine-3-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)c2c(NC(=O)c3cccnc3)sc3c2CCC3)cc1.
What is the InChIKey of methyl 4-[[[2-(pyridine-3-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]methyl]benzoate?
The InChIKey is REDREVOUUAHXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4S/c1-30-23(29)15-9-7-14(8-10-15)12-25-21(28)19-17-5-2-6-18(17)31-22(19)26-20(27)16-4-3-11-24-13-16/h3-4,7-11,13H,2,5-6,12H2,1H3,(H,25,28)(H,26,27).
What are the key properties of methyl 4-[[[2-(pyridine-3-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]methyl]benzoate?
methyl 4-[[[2-(pyridine-3-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]methyl]benzoate has a molecular weight of 435.51 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[2-(pyridine-3-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]methyl]benzoate is sourced from PubChem (CID 171357125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).