methyl 3-(cyclohexanecarbonylamino)-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylate

C22H29N3O4S — CID 126464873

IUPACmethyl 3-(cyclohexanecarbonylamino)-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1sc2nc(CN3CCC[C@H]3CO)ccc2c1NC(=O)C1CCCCC1
InChIInChI=1S/C22H29N3O4S/c1-29-22(28)19-18(24-20(27)14-6-3-2-4-7-14)17-10-9-15(23-21(17)30-19)12-25-11-5-8-16(25)13-26/h9-10,14,16,26H,2-8,11-13H2,1H3,(H,24,27)/t16-/m0/s1
InChIKeyZJEROLOHCKPQBG-INIZCTEOSA-N
MW431.56 g/mol
LogP3.56
Rot. Bonds6

About methyl 3-(cyclohexanecarbonylamino)-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylate

methyl 3-(cyclohexanecarbonylamino)-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylate (PubChem CID 126464873) has the molecular formula C22H29N3O4S and a molecular weight of 431.56 g/mol. Its IUPAC name is methyl 3-(cyclohexanecarbonylamino)-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(cyclohexanecarbonylamino)-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylate
PubChem CID126464873
Molecular FormulaC22H29N3O4S
Molecular Weight431.56 g/mol
Exact Mass431.19
IUPAC Namemethyl 3-(cyclohexanecarbonylamino)-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1sc2nc(CN3CCC[C@H]3CO)ccc2c1NC(=O)C1CCCCC1
InChIInChI=1S/C22H29N3O4S/c1-29-22(28)19-18(24-20(27)14-6-3-2-4-7-14)17-10-9-15(23-21(17)30-19)12-25-11-5-8-16(25)13-26/h9-10,14,16,26H,2-8,11-13H2,1H3,(H,24,27)/t16-/m0/s1
InChIKeyZJEROLOHCKPQBG-INIZCTEOSA-N
XLogP3.56
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(cyclohexanecarbonylamino)-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 3-(cyclohexanecarbonylamino)-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylate (CID 126464873) is methyl 3-(cyclohexanecarbonylamino)-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-(cyclohexanecarbonylamino)-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-(cyclohexanecarbonylamino)-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylate is COC(=O)c1sc2nc(CN3CCC[C@H]3CO)ccc2c1NC(=O)C1CCCCC1.
What is the InChIKey of methyl 3-(cyclohexanecarbonylamino)-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is ZJEROLOHCKPQBG-INIZCTEOSA-N. The full InChI is InChI=1S/C22H29N3O4S/c1-29-22(28)19-18(24-20(27)14-6-3-2-4-7-14)17-10-9-15(23-21(17)30-19)12-25-11-5-8-16(25)13-26/h9-10,14,16,26H,2-8,11-13H2,1H3,(H,24,27)/t16-/m0/s1.
What are the key properties of methyl 3-(cyclohexanecarbonylamino)-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylate?
methyl 3-(cyclohexanecarbonylamino)-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 431.56 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(cyclohexanecarbonylamino)-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 126464873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).