pyridin-3-ylmethyl 3-(methyliminomethyl)-2-(3-pyridin-3-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C25H27N5O3S — CID 163785942

IUPACpyridin-3-ylmethyl 3-(methyliminomethyl)-2-(3-pyridin-3-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESC/N=C/c1c(NC(=O)CC(C)c2cccnc2)sc2c1CCN(C(=O)OCc1cccnc1)C2
InChIInChI=1S/C25H27N5O3S/c1-17(19-6-4-9-28-13-19)11-23(31)29-24-21(14-26-2)20-7-10-30(15-22(20)34-24)25(32)33-16-18-5-3-8-27-12-18/h3-6,8-9,12-14,17H,7,10-11,15-16H2,1-2H3,(H,29,31)/b26-14+
InChIKeyMSNAOXMDNSGVKX-VULFUBBASA-N
MW477.59 g/mol
LogP4.41
Rot. Bonds7

About pyridin-3-ylmethyl 3-(methyliminomethyl)-2-(3-pyridin-3-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

pyridin-3-ylmethyl 3-(methyliminomethyl)-2-(3-pyridin-3-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 163785942) has the molecular formula C25H27N5O3S and a molecular weight of 477.59 g/mol. Its IUPAC name is pyridin-3-ylmethyl 3-(methyliminomethyl)-2-(3-pyridin-3-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Namepyridin-3-ylmethyl 3-(methyliminomethyl)-2-(3-pyridin-3-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID163785942
Molecular FormulaC25H27N5O3S
Molecular Weight477.59 g/mol
Exact Mass477.18
IUPAC Namepyridin-3-ylmethyl 3-(methyliminomethyl)-2-(3-pyridin-3-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESC/N=C/c1c(NC(=O)CC(C)c2cccnc2)sc2c1CCN(C(=O)OCc1cccnc1)C2
InChIInChI=1S/C25H27N5O3S/c1-17(19-6-4-9-28-13-19)11-23(31)29-24-21(14-26-2)20-7-10-30(15-22(20)34-24)25(32)33-16-18-5-3-8-27-12-18/h3-6,8-9,12-14,17H,7,10-11,15-16H2,1-2H3,(H,29,31)/b26-14+
InChIKeyMSNAOXMDNSGVKX-VULFUBBASA-N
XLogP4.41
TPSA96.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl 3-(methyliminomethyl)-2-(3-pyridin-3-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of pyridin-3-ylmethyl 3-(methyliminomethyl)-2-(3-pyridin-3-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 163785942) is pyridin-3-ylmethyl 3-(methyliminomethyl)-2-(3-pyridin-3-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for pyridin-3-ylmethyl 3-(methyliminomethyl)-2-(3-pyridin-3-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for pyridin-3-ylmethyl 3-(methyliminomethyl)-2-(3-pyridin-3-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is C/N=C/c1c(NC(=O)CC(C)c2cccnc2)sc2c1CCN(C(=O)OCc1cccnc1)C2.
What is the InChIKey of pyridin-3-ylmethyl 3-(methyliminomethyl)-2-(3-pyridin-3-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is MSNAOXMDNSGVKX-VULFUBBASA-N. The full InChI is InChI=1S/C25H27N5O3S/c1-17(19-6-4-9-28-13-19)11-23(31)29-24-21(14-26-2)20-7-10-30(15-22(20)34-24)25(32)33-16-18-5-3-8-27-12-18/h3-6,8-9,12-14,17H,7,10-11,15-16H2,1-2H3,(H,29,31)/b26-14+.
What are the key properties of pyridin-3-ylmethyl 3-(methyliminomethyl)-2-(3-pyridin-3-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
pyridin-3-ylmethyl 3-(methyliminomethyl)-2-(3-pyridin-3-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 477.59 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl 3-(methyliminomethyl)-2-(3-pyridin-3-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 163785942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).